1-benzyl 2-tert-butyl 1,2-diazepane-1,2-dicarboxylate

• ChemBase ID: 43062
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(N(C(=O)OCc2ccccc2)CCCCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCCCN1C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-13-9-5-8-12-19(20)16(21)23-14-15-10-6-4-7-11-15/h4,6-7,10-11H,5,8-9,12-14H2,1-3H3
• InChIKey: IKIKLNFJFSNCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-tert-butyl 1,2-diazepane-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-tert-butyl 1,2-diazepane-1,2-dicarboxylate
• Synonyms: 1-Benzyl 2-(tert-butyl) 1,2-diazepane-1,2-dicarboxylate

Database IDs

• CAS Number: 443295-19-0
• MDL Number: MFCD11840990
• PubChem SID: 162047825
• PubChem CID: 40148052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6949956
• LogD (pH = 7.4): 3.6949956
• Log P: 3.6949956
• Molar Refractivity: 90.9326 cm^3
• Polarizability: 35.513367 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%