4-benzylpyrrolidin-2-one

• ChemBase ID: 58137
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c1(ccccc1)CC1CNC(=O)C1
• Canonical SMILES: O=C1NCC(C1)Cc1ccccc1
• InChI: InChI=1S/C11H13NO/c13-11-7-10(8-12-11)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)
• InChIKey: OKESWHAZOJRHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylpyrrolidin-2-one
• IUPAC Traditional name: 4-benzylpyrrolidin-2-one
• Synonyms: 4-Benzylpyrrolidin-2-one; 4-benzyl-2-pyrrolidinone

Database IDs

• CAS Number: 30200-04-5
• MDL Number: MFCD09864502
• PubChem SID: 162062900
• PubChem CID: 18784895

CALCULATED PROPERTIES

• Acid pKa: 14.821385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3637362
• LogD (pH = 7.4): 1.3637362
• Log P: 1.3637362
• Molar Refractivity: 51.4255 cm^3
• Polarizability: 20.016567 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false