1-benzyl-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 54982
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N1(C(CCC1=O)C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)C1CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C12H14N2O2/c13-12(16)10-6-7-11(15)14(10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,16)
• InChIKey: AUMWGCKMYAACDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-benzyl-5-oxopyrrolidine-2-carboxamide
• Synonyms: 1-Benzyl-5-oxopyrrolidine-2-carboxamide

Database IDs

• CAS Number: 87341-53-5
• MDL Number: MFCD19442214
• PubChem SID: 162059745
• PubChem CID: 54759038

CALCULATED PROPERTIES

• Acid pKa: 15.986813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25153685
• LogD (pH = 7.4): 0.25153688
• Log P: 0.25153688
• Molar Refractivity: 59.4193 cm^3
• Polarizability: 23.069351 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%