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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:12:12 UTC
Update Date2023-02-21 17:27:05 UTC
HMDB IDHMDB0039675
Secondary Accession Numbers
  • HMDB39675
Metabolite Identification
Common Name3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
Description3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 3-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC11H17NO
Average Molecular Weight179.2588
Monoisotopic Molecular Weight179.131014171
IUPAC Name3-ethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one
Traditional Name3-ethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one
CAS Registry Number97826-61-4
SMILES
CCC1=C(N2CCCC2)C(=O)CC1
InChI Identifier
InChI=1S/C11H17NO/c1-2-9-5-6-10(13)11(9)12-7-3-4-8-12/h2-8H2,1H3
InChI KeyXYFITVFPQSIWES-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassNot Available
Direct ParentPyrrolidines
Alternative Parents
Substituents
  • Pyrrolidine
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Cyclic ketone
  • Azacycle
  • Enamine
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility3144 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019304
KNApSAcK IDNot Available
Chemspider ID30777360
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86131843
PDB IDNot Available
ChEBI ID173505
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1879281
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .