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

• ChemBase ID: 262576
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(C(c2ccccc2)C)CC(=O)CC1
• Canonical SMILES: O=C1CCN(C1)C(c1ccccc1)C
• InChI: InChI=1S/C12H15NO/c1-10(11-5-3-2-4-6-11)13-8-7-12(14)9-13/h2-6,10H,7-9H2,1H3
• InChIKey: BZZUUBALEPRFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11521537
• PubChem SID: 164318486
• PubChem CID: 43314820

CALCULATED PROPERTIES

• Acid pKa: 17.818459
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3325095
• LogD (pH = 7.4): 2.05292
• Log P: 2.0771682
• Molar Refractivity: 56.7955 cm^3
• Polarizability: 22.258242 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.225

Product Information

• Purity: 95%