NAV

1-ACETYL-2-CARBOXYPIPERIDINE

Identification

Generic Name
1-ACETYL-2-CARBOXYPIPERIDINE
DrugBank Accession Number
DB07384
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 171.1937
Monoisotopic: 171.089543287
Chemical Formula
C8H13NO3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UATP synthase subunit alpha, mitochondrialNot AvailableHumans
UATP synthase subunit beta, mitochondrialNot AvailableHumans
UATP synthase subunit gamma, mitochondrialNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-L-alpha-amino acids
Alternative Parents
Piperidinecarboxylic acids / N-acylpiperidines / Tertiary carboxylic acid amides / Acetamides / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Acetamide / Aliphatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / N-acyl-l-alpha-amino acid / N-acyl-piperidine
show 10 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
N-acylpiperidine, piperidinemonocarboxylic acid (CHEBI:40797)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JACZWLDAHFCGCC-ZETCQYMHSA-N
InChI
InChI=1S/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/t7-/m0/s1
IUPAC Name
(2S)-1-acetylpiperidine-2-carboxylic acid
SMILES
[H][C@]1(CCCCN1C(C)=O)C(O)=O

References

General References
Not Available
PubChem Compound
5287692
PubChem Substance
99443855
ChemSpider
4450009
ZINC
ZINC000169386053
PDBe Ligand
APP

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility303.0 mg/mLALOGPS
logP0.16ALOGPS
logP-0.043Chemaxon
logS0.25ALOGPS
pKa (Strongest Acidic)4Chemaxon
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area57.61 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity42.23 m3·mol-1Chemaxon
Polarizability17.44 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9207
Blood Brain Barrier+0.7649
Caco-2 permeable+0.6506
P-glycoprotein substrateNon-substrate0.5736
P-glycoprotein inhibitor INon-inhibitor0.8487
P-glycoprotein inhibitor IINon-inhibitor0.972
Renal organic cation transporterNon-inhibitor0.7352
CYP450 2C9 substrateNon-substrate0.7792
CYP450 2D6 substrateNon-substrate0.6809
CYP450 3A4 substrateNon-substrate0.5461
CYP450 1A2 substrateNon-inhibitor0.9084
CYP450 2C9 inhibitorNon-inhibitor0.9288
CYP450 2D6 inhibitorNon-inhibitor0.9675
CYP450 2C19 inhibitorNon-inhibitor0.9131
CYP450 3A4 inhibitorNon-inhibitor0.9715
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9772
Ames testNon AMES toxic0.8217
CarcinogenicityNon-carcinogens0.9666
BiodegradationReady biodegradable0.7715
Rat acute toxicity1.8616 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9743
hERG inhibition (predictor II)Non-inhibitor0.9613
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9300000000-925bd05a3dc12f5a6e60
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-8900000000-19a54477f41927a8bad9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-1900000000-81398f8cc5bd309a4ebb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-4900000000-4158810af8be8d10ec20
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-9500000000-b15f7fa79c75e58a0c0c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gz9-9600000000-ea476349c4a6c760e588
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0059-9200000000-4c4ca541baba16600db5
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-129.67494
predicted
DeepCCS 1.0 (2019)
[M+H]+132.25417
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.77338
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. ATP synthase subunit alpha, mitochondrial
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transmembrane transporter activity
Specific Function
Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport comp...
Gene Name
ATP5A1
Uniprot ID
P25705
Uniprot Name
ATP synthase subunit alpha, mitochondrial
Molecular Weight
59750.06 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. ATP synthase subunit beta, mitochondrial
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transporter activity
Specific Function
Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport comp...
Gene Name
ATP5B
Uniprot ID
P06576
Uniprot Name
ATP synthase subunit beta, mitochondrial
Molecular Weight
56559.42 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details3. ATP synthase subunit gamma, mitochondrial
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transmembrane transporter activity
Specific Function
Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport comp...
Gene Name
ATP5C1
Uniprot ID
P36542
Uniprot Name
ATP synthase subunit gamma, mitochondrial
Molecular Weight
32995.665 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:21 / Updated at June 12, 2020 16:52