1-benzyl-5-methylpyrrolidin-3-one

• ChemBase ID: 237328
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(C(CC(=O)C1)C)Cc1ccccc1
• Canonical SMILES: CC1CC(=O)CN1Cc1ccccc1
• InChI: InChI=1S/C12H15NO/c1-10-7-12(14)9-13(10)8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
• InChIKey: YKPHLMHWFYQKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methylpyrrolidin-3-one
• IUPAC Traditional name: 1-benzyl-5-methylpyrrolidin-3-one
• Synonyms: 1-benzyl-5-methylpyrrolidin-3-one

Database IDs

• MDL Number: MFCD22369934
• PubChem SID: 164293238
• PubChem CID: 18379325

CALCULATED PROPERTIES

• Acid pKa: 18.23339
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.330995
• LogD (pH = 7.4): 2.0528195
• Log P: 2.0771682
• Molar Refractivity: 56.7955 cm^3
• Polarizability: 22.258694 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.435

Product Information

• Purity: 95%