1-benzyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 248453
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N1(C(=O)CC(C1)C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)C1CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C12H14N2O2/c13-12(16)10-6-11(15)14(8-10)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,16)
• InChIKey: GXFFGHGZXQWFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-benzyl-5-oxopyrrolidine-3-carboxamide

Database IDs

• MDL Number: MFCD00173111
• PubChem SID: 164304363
• PubChem CID: 5221754

CALCULATED PROPERTIES

• Acid pKa: 16.221008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.05975081
• LogD (pH = 7.4): -0.059750754
• Log P: -0.059750754
• Molar Refractivity: 59.6753 cm^3
• Polarizability: 23.069355 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.895

Product Information

• Purity: 95%