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

• ChemBase ID: 814247
• Molecular Formular: C13H21NO5
• Molecular Mass: 271.30954
• Monoisotopic Mass: 271.14197278
• SMILES: C1(CCC(=O)CC1)(C(=O)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1(CCC(=O)CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-13(10(16)18-4)7-5-9(15)6-8-13/h5-8H2,1-4H3,(H,14,17)
• InChIKey: CANDWIFYKYTEKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 191111-27-0

CALCULATED PROPERTIES

• Acid pKa: 13.239804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3387158
• LogD (pH = 7.4): 1.3387153
• Log P: 1.3387158
• Molar Refractivity: 67.3409 cm^3
• Polarizability: 26.782541 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%