ethyl 1-{[(tert-butoxy)carbonyl]amino}-4-oxocyclohexane-1-carboxylate

• ChemBase ID: 52886
• Molecular Formular: C14H23NO5
• Molecular Mass: 285.33612
• Monoisotopic Mass: 285.15762284
• SMILES: C1(CCC(=O)CC1)(C(=O)OCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1(CCC(=O)CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO5/c1-5-19-11(17)14(8-6-10(16)7-9-14)15-12(18)20-13(2,3)4/h5-9H2,1-4H3,(H,15,18)
• InChIKey: GASNSLPKHBHJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[(tert-butoxy)carbonyl]amino}-4-oxocyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 1-[(tert-butoxycarbonyl)amino]-4-oxocyclohexane-1-carboxylate
• Synonyms: Ethyl 1-(tert-butoxycarbonylamino)-4-oxocyclohexanecarboxylate

Database IDs

• MDL Number: MFCD11975847
• PubChem SID: 162057649
• PubChem CID: 49757970

CALCULATED PROPERTIES

• Acid pKa: 13.301939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6955237
• LogD (pH = 7.4): 1.6955233
• Log P: 1.6955237
• Molar Refractivity: 72.0895 cm^3
• Polarizability: 28.608917 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%