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

• ChemBase ID: 799519
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: C1N(CCNC(C1)c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNC(CC1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-9-14(17-10-12-18)13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3
• InChIKey: IIRVMCYNJGBVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 941712-23-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.06294285
• LogD (pH = 7.4): 1.6711096
• Log P: 2.3985863
• Molar Refractivity: 79.5921 cm^3
• Polarizability: 31.439028 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%