1-benzyl-5,5-dimethylpyrrolidin-3-one

• ChemBase ID: 244614
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(C(CC(=O)C1)(C)C)Cc1ccccc1
• Canonical SMILES: O=C1CN(C(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c1-13(2)8-12(15)10-14(13)9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
• InChIKey: NTSWGFCAFRJPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628553
• PubChem SID: 164300524
• PubChem CID: 71757547

CALCULATED PROPERTIES

• Acid pKa: 18.477566
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.355262
• LogD (pH = 7.4): 2.3107243
• Log P: 2.357745
• Molar Refractivity: 61.4337 cm^3
• Polarizability: 24.10441 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.954

Product Information

• Purity: 95%