1-(piperidin-3-yl)pyrrolidin-2-one

• ChemBase ID: 273276
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: N1(C(=O)CCC1)C1CNCCC1
• Canonical SMILES: O=C1CCCN1C1CCCNC1
• InChI: InChI=1S/C9H16N2O/c12-9-4-2-6-11(9)8-3-1-5-10-7-8/h8,10H,1-7H2
• InChIKey: BZRSOJJKKGRFNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-3-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(piperidin-3-yl)pyrrolidin-2-one
• Synonyms: 1-(piperidin-3-yl)pyrrolidin-2-one; 1-(3-piperidinyl)-2-pyrrolidinone

Database IDs

• CAS Number: 933692-43-4
• MDL Number: MFCD09813618
• PubChem SID: 164329186
• PubChem CID: 24689384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4304261
• LogD (pH = 7.4): -2.3500872
• Log P: -0.2547721
• Molar Refractivity: 47.0902 cm^3
• Polarizability: 18.585028 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.181

Product Information

• Purity: 95%