1,4-di-tert-butyl 1,4-diazepane-1,4-dicarboxylate

• ChemBase ID: 32177
• Molecular Formular: C15H28N2O4
• Molecular Mass: 300.39382
• Monoisotopic Mass: 300.20490739
• SMILES: C(=O)(N1CCN(C(=O)OC(C)(C)C)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C15H28N2O4/c1-14(2,3)20-12(18)16-8-7-9-17(11-10-16)13(19)21-15(4,5)6/h7-11H2,1-6H3
• InChIKey: YENPYEPLMXORII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-di-tert-butyl 1,4-diazepane-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-di-tert-butyl 1,4-diazepane-1,4-dicarboxylate
• Synonyms: Di(tert-butyl) 1,4-diazepane-1,4-dicarboxylate

Database IDs

• MDL Number: MFCD02093940
• PubChem SID: 160995484
• PubChem CID: 4981267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.897539
• LogD (pH = 7.4): 1.897539
• Log P: 1.897539
• Molar Refractivity: 80.3044 cm^3
• Polarizability: 31.472929 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false