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

• ChemBase ID: 802219
• Molecular Formular: C8H12F3NO4
• Molecular Mass: 243.1803896
• Monoisotopic Mass: 243.07184253
• SMILES: C(=O)(C(C(F)(F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H12F3NO4/c1-7(2,3)16-6(15)12-4(5(13)14)8(9,10)11/h4H,1-3H3,(H,12,15)(H,13,14)
• InChIKey: DRKWWMGEXDHBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3,3,3-trifluoropropanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3,3,3-trifluoropropanoic acid
• Synonyms: 2-(TERT-BUTOXYCARBONYLAMINO)-3,3,3-TRIFLUOROPROPANOIC ACID

Database IDs

• CAS Number: 188030-43-5

CALCULATED PROPERTIES

• Acid pKa: 3.2751284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6829753
• LogD (pH = 7.4): -1.790278
• Log P: 1.5116744
• Molar Refractivity: 46.0718 cm^3
• Polarizability: 17.728476 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%