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

• ChemBase ID: 59297
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C1C(=O)NCC(N(C1)C(=O)OC(C)(C)C)CC
• Canonical SMILES: CCC1CNC(=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O3/c1-5-9-8-13-10(15)6-7-14(9)11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,15)
• InChIKey: OSUATXUTDNILPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18064614
• PubChem SID: 162064060
• PubChem CID: 51342208

CALCULATED PROPERTIES

• Acid pKa: 14.638969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98961645
• LogD (pH = 7.4): 0.9896165
• Log P: 0.9896166
• Molar Refractivity: 64.1652 cm^3
• Polarizability: 25.249878 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false