Showing metabocard for 2-Piperidinone (BMDB0011749)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:23:58 UTC
Update Date2020-04-22 15:46:18 UTC
BMDB IDBMDB0011749
Secondary Accession Numbers
  • BMDB11749
Metabolite Identification
Common Name2-Piperidinone
Description2-Piperidinone, also known as alpha-piperidone or 2-oxo-piperidine, belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone. Based on a literature review a significant number of articles have been published on 2-Piperidinone.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-oxo-PiperidineChEBI
2-OxopiperidineChEBI
5-PentanolactamChEBI
alpha-PiperidoneChEBI
delta-ValerolactamChEBI
PiperidinoneChEBI
PiperidonChEBI
PiperidoneChEBI
Piperidone-2ChEBI
a-PiperidoneGenerator
Α-piperidoneGenerator
Δ-valerolactamGenerator
2-PiperidoneHMDB
5-amino-Lactam-pentanoateHMDB
5-amino-Lactam-pentanoic acidHMDB
ValerolactimHMDB
Piperidin-2-oneMeSH, HMDB
2-PiperidinoneMeSH
Chemical FormulaC5H9NO
Average Molecular Weight99.1311
Monoisotopic Molecular Weight99.068413915
IUPAC Namepiperidin-2-one
Traditional Namedelta-valerolactam
CAS Registry Number675-20-7
SMILES
O=C1CCCCN1
InChI Identifier
InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
InChI KeyXUWHAWMETYGRKB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinones
Direct ParentPiperidinones
Alternative Parents
Substituents
  • Delta-lactam
  • Piperidinone
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point39.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility291 mg/mL at 25 °CNot Available
LogP-0.46HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP-0.4ALOGPS
logP-0.14ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)14.89ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.86 m³·mol⁻¹ChemAxon
Polarizability10.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011749
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028421
KNApSAcK IDC00052660
Chemspider ID12144
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Piperidinone
METLIN IDNot Available
PubChem Compound12665
PDB IDNot Available
ChEBI ID77761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available