Δ1-piperideine-2-carboxylate (PAMDB120447)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120447
Identification
Name: Δ1-piperideine-2-carboxylate
Description:A piperidinecarboxylate that is the conjugate base of 1-piperideine-2-carboxylic acid.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 1,2-didehydropiperidine-2-carboxylate
Chemical Formula: C6H8NO2
Average Molecular Weight: 126.135
Monoisotopic Molecular Weight: 127.06333
InChI Key: GEJXSVNGWOSZPC-UHFFFAOYSA-M
InChI:InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1
CAS number: 2756-89-0
IUPAC Name:3,4,5,6-tetrahydropyridine-2-carboxylate
Traditional IUPAC Name: 1-piperideine-2-carboxylate
SMILES:C1(N=C(CCC1)C(=O)[O-])
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organoheterocyclic compounds
Sub ClassPyridines and derivatives
Direct Parent Tetrahydropyridines
Alternative Parents
Substituents
  • Tetrahydropyridine
  • Ketimine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Imine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:-1
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.18 mg/mLALOGPS
logP0.65ALOGPS
logP0.97ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)4.09ChemAxon
pKa (Strongest Basic)1.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.66 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.44 m3·mol-1ChemAxon
Polarizability12.84 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Hydrogen ion + Δ1-piperideine-2-carboxylate + Water → 2-keto-6-aminocaproate
Pathways:
Spectra
Spectra: Not Available
References
References:
  • Chang YF, Charles AK: Uptake and metabolism of delta 1-piperidine-2-carboxylic acid by synaptosomes from rat cerebral cortex. Biochim Biophys Acta. 1995 Aug 23;1238(1):29-33. [7654748 ]
Synthesis Reference: Noguchi, Yuichi; Kanda, Kiyoo; Hosoda, Taku; Akiyama, Katsumi. D1-Piperidine-2-carboxylic acid isolation from fermentatin broth. Jpn. Tokkyo Koho (1971), 5 pp.
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
METABOLIGHTSMTBLC16187
HMDBHMDB01084
CHEMSPIDER4573930
PUBCHEM5460387
LIGAND-CPDC04092
CHEBI16187
CAS2756-89-0