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

• ChemBase ID: 90406
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(C(=O)CCC1)CCc1ccccc1
• Canonical SMILES: O=C1CCCN1CCc1ccccc1
• InChI: InChI=1S/C12H15NO/c14-12-7-4-9-13(12)10-8-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
• InChIKey: GKZJJXFFNOSPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10135-23-6
• PubChem SID: 162077216
• PubChem CID: 746981

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6572009
• LogD (pH = 7.4): 1.657201
• Log P: 1.657201
• Molar Refractivity: 56.5222 cm^3
• Polarizability: 21.860802 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant