3-amino-1-benzylpyrrolidin-2-one

• ChemBase ID: 265308
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)C(CC1)N)Cc1ccccc1
• Canonical SMILES: NC1CCN(C1=O)Cc1ccccc1
• InChI: InChI=1S/C11H14N2O/c12-10-6-7-13(11(10)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2
• InChIKey: PYQJCASYSZKDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-benzylpyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-benzylpyrrolidin-2-one
• Synonyms: 3-amino-1-benzylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD14689547
• PubChem SID: 164321218
• PubChem CID: 47002372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3398893
• LogD (pH = 7.4): -0.7144282
• Log P: 0.31779817
• Molar Refractivity: 54.8733 cm^3
• Polarizability: 21.539526 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.504

Product Information

• Purity: 95%