tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate

• ChemBase ID: 61930
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(C(=O)OC(C)(C)C)C(CC(=O)NCC1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C(C1)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-9-17-14(19)11-13(18)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,19)
• InChIKey: OSBULKKZPYXARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate
• Synonyms: tert-Butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate

Database IDs

• CAS Number: 220898-16-8
• MDL Number: MFCD20921596
• PubChem SID: 162027669
• PubChem CID: 19347936

CALCULATED PROPERTIES

• Acid pKa: 14.542389
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8347592
• LogD (pH = 7.4): 1.8347594
• Log P: 1.8347594
• Molar Refractivity: 79.5052 cm^3
• Polarizability: 31.128998 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43 °C; 41-43°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%