tert-butyl 2-(4-nitrobenzoyl)-1,2-diazepane-1-carboxylate

• ChemBase ID: 42951
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: N1(N(C(=O)OC(C)(C)C)CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=C(N1CCCCCN1C(=O)OC(C)(C)C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H23N3O5/c1-17(2,3)25-16(22)19-12-6-4-5-11-18(19)15(21)13-7-9-14(10-8-13)20(23)24/h7-10H,4-6,11-12H2,1-3H3
• InChIKey: ZCBZURAEXXUDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(4-nitrobenzoyl)-1,2-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(4-nitrobenzoyl)-1,2-diazepane-1-carboxylate
• Synonyms: tert-Butyl 2-(4-nitrobenzoyl)-1,2-diazepane-1-carboxylate

Database IDs

• MDL Number: MFCD11840975
• PubChem SID: 162047714
• PubChem CID: 40148028

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.14539
• LogD (pH = 7.4): 3.14539
• Log P: 3.14539
• Molar Refractivity: 92.6916 cm^3
• Polarizability: 34.695873 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%