4-(pyrrolidin-1-yl)pent-3-en-2-one

• ChemBase ID: 86977
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: N1(/C(=C/C(=O)C)/C)CCCC1
• Canonical SMILES: C/C(=C\C(=O)C)/N1CCCC1
• InChI: InChI=1S/C9H15NO/c1-8(7-9(2)11)10-5-3-4-6-10/h7H,3-6H2,1-2H3
• InChIKey: CWUMGRRVCLAYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)pent-3-en-2-one
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)pent-3-en-2-one
• Synonyms: 4-tetrahydro-1H-pyrrol-1-ylpent-3-en-2-one

Database IDs

• CAS Number: 3389-57-9
• MDL Number: MFCD00210171
• PubChem SID: 162074093
• PubChem CID: 5380557

CALCULATED PROPERTIES

• Acid pKa: 19.234053
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0973743
• LogD (pH = 7.4): 0.55413955
• Log P: 0.9287446
• Molar Refractivity: 47.9071 cm^3
• Polarizability: 17.543316 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true