benzyl 5-oxo-1,4-diazepane-1-carboxylate

• ChemBase ID: 294028
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: O=C1NCCN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H16N2O3/c16-12-6-8-15(9-7-14-12)13(17)18-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,16)
• InChIKey: FWIFVWFHEUKZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 5-oxo-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: benzyl 5-oxo-1,4-diazepane-1-carboxylate
• Synonyms: 1-Cbz-[1,4]Diazepan-5-one; 5-Oxo-[1,4]diazepane-1-carboxylic acid benzyl ester

Database IDs

• CAS Number: 784156-97-4; 18158-16-2
• PubChem SID: 180679559
• PubChem CID: 2760254

CALCULATED PROPERTIES

• Acid pKa: 14.302238
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7210326
• LogD (pH = 7.4): 0.72103256
• Log P: 0.7210326
• Molar Refractivity: 66.0294 cm^3
• Polarizability: 25.619062 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%