1-[2-(piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 18327
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: N1(C(=O)CCC1)CCC1NCCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1
• InChI: InChI=1S/C11H20N2O/c14-11-5-3-8-13(11)9-6-10-4-1-2-7-12-10/h10,12H,1-9H2
• InChIKey: QASZUWYYFJDMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(piperidin-2-yl)ethyl]pyrrolidin-2-one
• Synonyms: 1-(2-Piperidin-2-yl-ethyl)-pyrrolidin-2-one; 1-(2-piperidin-2-ylethyl)pyrrolidin-2-one

Database IDs

• CAS Number: 876710-79-1
• MDL Number: MFCD06408740
• PubChem SID: 160981634
• PubChem CID: 4712021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9806974
• LogD (pH = 7.4): -2.4951108
• Log P: 0.24975629
• Molar Refractivity: 56.5566 cm^3
• Polarizability: 22.265976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false