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

• ChemBase ID: 813844
• Molecular Formular: C12H19F2NO4
• Molecular Mass: 279.2803664
• Monoisotopic Mass: 279.12821453
• SMILES: C1(CCC(CC1)(F)F)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCC(CC1)(F)F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H19F2NO4/c1-10(2,3)19-9(18)15-11(8(16)17)4-6-12(13,14)7-5-11/h4-7H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: DNCLYQBHWODZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}-4,4-difluorocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]-4,4-difluorocyclohexane-1-carboxylic acid
• Synonyms: 1-(tert-butoxycarbonylamino)-4,4-difluorocyclohexanecarboxylic acid

Database IDs

• CAS Number: 1196151-58-2

CALCULATED PROPERTIES

• Acid pKa: 4.0866246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4323821
• LogD (pH = 7.4): -1.2484043
• Log P: 1.8588957
• Molar Refractivity: 62.5262 cm^3
• Polarizability: 24.244919 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%