tert-butyl 2-methyl-5-oxo-1,4-diazepane-1-carboxylate

• ChemBase ID: 59296
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: C1C(=O)NCC(N(C1)C(=O)OC(C)(C)C)C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H20N2O3/c1-8-7-12-9(14)5-6-13(8)10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,14)
• InChIKey: JGCIQHSEGIAOBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-methyl-5-oxo-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-methyl-5-oxo-1,4-diazepane-1-carboxylate
• Synonyms: tert-Butyl 2-methyl-5-oxo-1,4-diazepane-1-carboxylate

Database IDs

• MDL Number: MFCD18064613
• PubChem SID: 162064059
• PubChem CID: 51342207

CALCULATED PROPERTIES

• Acid pKa: 14.581381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4670941
• LogD (pH = 7.4): 0.46709415
• Log P: 0.46709415
• Molar Refractivity: 59.6412 cm^3
• Polarizability: 23.418682 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false