benzyl 2-carbamoylpyrrolidine-1-carboxylate

• ChemBase ID: 799248
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N1(C(CCC1)C(=O)N)C(=O)OCc1ccccc1
• Canonical SMILES: NC(=O)C1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H16N2O3/c14-12(16)11-7-4-8-15(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,14,16)
• InChIKey: ZCGHEBMEQXMRQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-carbamoylpyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-carbamoylpyrrolidine-1-carboxylate
• Synonyms: benzyl 2-carbamoylpyrrolidine-1-carboxylate

Database IDs

• CAS Number: 93188-01-3

CALCULATED PROPERTIES

• Acid pKa: 15.822067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0496225
• LogD (pH = 7.4): 1.0496225
• Log P: 1.0496225
• Molar Refractivity: 65.6886 cm^3
• Polarizability: 25.619062 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%