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

• ChemBase ID: 258921
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)CCC1)CC(c1ccccc1)N
• Canonical SMILES: O=C1CCCN1CC(c1ccccc1)N
• InChI: InChI=1S/C12H16N2O/c13-11(10-5-2-1-3-6-10)9-14-8-4-7-12(14)15/h1-3,5-6,11H,4,7-9,13H2
• InChIKey: VUIBEGUIHTWDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09740366
• PubChem SID: 164314831
• PubChem CID: 12258400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1865642
• LogD (pH = 7.4): -0.7056005
• Log P: 0.63132316
• Molar Refractivity: 59.3872 cm^3
• Polarizability: 23.382765 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.751

Product Information

• Purity: 95%