1-[2-(piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 24820
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: N1(C(=O)CCC1)CCC1CCNCC1
• Canonical SMILES: O=C1CCCN1CCC1CCNCC1
• InChI: InChI=1S/C11H20N2O/c14-11-2-1-8-13(11)9-5-10-3-6-12-7-4-10/h10,12H,1-9H2
• InChIKey: VXEDMQRKJUGYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(piperidin-4-yl)ethyl]pyrrolidin-2-one
• Synonyms: 1-(2-Piperidin-4-ylethyl)pyrrolidin-2-one

Database IDs

• CAS Number: 763908-64-1
• MDL Number: MFCD06408739
• PubChem SID: 160988127
• PubChem CID: 4712456

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1165464
• LogD (pH = 7.4): -2.6601887
• Log P: 0.11504064
• Molar Refractivity: 56.807 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