tert-butyl 3-oxo-1,4-diazepane-1-carboxylate

• ChemBase ID: 269335
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C(=O)(N1CC(=O)NCCC1)OC(C)(C)C
• Canonical SMILES: O=C1NCCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-5-11-8(13)7-12/h4-7H2,1-3H3,(H,11,13)
• InChIKey: ITRUBUQWGNAYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxo-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxo-1,4-diazepane-1-carboxylate
• Synonyms: tert-butyl 3-oxo-1,4-diazepane-1-carboxylate

Database IDs

• MDL Number: MFCD11975719
• PubChem SID: 164325245
• PubChem CID: 21962087

CALCULATED PROPERTIES

• Acid pKa: 14.332487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12653385
• LogD (pH = 7.4): -0.1265339
• Log P: -0.12653385
• Molar Refractivity: 55.3884 cm^3
• Polarizability: 21.589672 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.102

Product Information

• Purity: 95%