3-{[(tert-butoxy)carbonyl]amino}-2,2-difluoropropanoic acid

• ChemBase ID: 813850
• Molecular Formular: C8H13F2NO4
• Molecular Mass: 225.1899264
• Monoisotopic Mass: 225.08126434
• SMILES: C(=O)(C(CNC(=O)OC(C)(C)C)(F)F)O
• Canonical SMILES: O=C(OC(C)(C)C)NCC(C(=O)O)(F)F
• InChI: InChI=1S/C8H13F2NO4/c1-7(2,3)15-6(14)11-4-8(9,10)5(12)13/h4H2,1-3H3,(H,11,14)(H,12,13)
• InChIKey: ZGMUUJAHYZSWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-2,2-difluoropropanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-2,2-difluoropropanoic acid
• Synonyms: 3-(tert-butoxycarbonylamino)-2,2-difluoropropanoic acid

Database IDs

• CAS Number: 1196145-07-9

CALCULATED PROPERTIES

• Acid pKa: 3.187067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9397895
• LogD (pH = 7.4): -2.0980613
• Log P: 1.349643
• Molar Refractivity: 45.6946 cm^3
• Polarizability: 17.764782 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%