1-(2-phenylethyl)pyrrolidin-3-one

• ChemBase ID: 262130
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(CC(=O)CC1)CCc1ccccc1
• Canonical SMILES: O=C1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C12H15NO/c14-12-7-9-13(10-12)8-6-11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: YITTZIIZLUCBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)pyrrolidin-3-one
• IUPAC Traditional name: 1-(2-phenylethyl)pyrrolidin-3-one
• Synonyms: 1-(2-phenylethyl)pyrrolidin-3-one

Database IDs

• MDL Number: MFCD11640505
• PubChem SID: 164318040
• PubChem CID: 43314830

CALCULATED PROPERTIES

• Acid pKa: 17.797293
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3194476
• LogD (pH = 7.4): 1.9317486
• Log P: 1.9492544
• Molar Refractivity: 57.1317 cm^3
• Polarizability: 22.182352 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.239

Product Information

• Purity: 95%