1-benzyl-4-methylpyrrolidin-3-one

• ChemBase ID: 235950
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(CC(=O)C(C1)C)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC1C)Cc1ccccc1
• InChI: InChI=1S/C12H15NO/c1-10-7-13(9-12(10)14)8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
• InChIKey: NSXHIJHCRCPVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-methylpyrrolidin-3-one
• IUPAC Traditional name: 1-benzyl-4-methylpyrrolidin-3-one
• Synonyms: 1-benzyl-4-methylpyrrolidin-3-one

Database IDs

• MDL Number: MFCD11858563
• PubChem SID: 164291860
• PubChem CID: 12430980

CALCULATED PROPERTIES

• Acid pKa: 18.255445
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4681473
• LogD (pH = 7.4): 2.1799371
• Log P: 2.2035794
• Molar Refractivity: 56.9512 cm^3
• Polarizability: 22.258696 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%