1-{[(tert-butoxy)carbonyl]amino}-4-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 812186
• Molecular Formular: C12H19NO5
• Molecular Mass: 257.28296
• Monoisotopic Mass: 257.12632271
• SMILES: C1(CCC(=O)CC1)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCC(CC1)(NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C12H19NO5/c1-11(2,3)18-10(17)13-12(9(15)16)6-4-8(14)5-7-12/h4-7H2,1-3H3,(H,13,17)(H,15,16)
• InChIKey: LFRYGIDGYXKHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}-4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]-4-oxocyclohexane-1-carboxylic acid
• Synonyms: 1-TERT-BUTOXYCARBONYLAMINO-4-OXO-CYCLOHEXANECARBOXYLIC ACID

Database IDs

• CAS Number: 285996-76-1

CALCULATED PROPERTIES

• Acid pKa: 3.8083787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5012817
• LogD (pH = 7.4): -2.0656931
• Log P: 1.1928217
• Molar Refractivity: 62.5718 cm^3
• Polarizability: 24.720974 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%