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

• ChemBase ID: 38160
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C1NC(=O)CCN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1NCCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-8(13)11-5-7-12/h4-7H2,1-3H3,(H,11,13)
• InChIKey: GLJYPTWEXBUATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-oxo-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-oxo-1,4-diazepane-1-carboxylate
• Synonyms: tert-Butyl 5-oxo-1,4-diazepane-1-carboxylate; 5-Oxo-[1,4]diazepane-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 190900-21-1
• MDL Number: MFCD04115319
• PubChem SID: 161001467
• PubChem CID: 22617736

CALCULATED PROPERTIES

• Acid pKa: 14.525986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.050519127
• LogD (pH = 7.4): 0.050519112
• Log P: 0.05051914
• Molar Refractivity: 55.2224 cm^3
• Polarizability: 21.589672 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

Product Information

• Purity: 95+%; 97%