2-{[(tert-butoxy)carbonyl]amino}-2-[4-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 293736
• Molecular Formular: C14H16F3NO4
• Molecular Mass: 319.2763496
• Monoisotopic Mass: 319.10314266
• SMILES: O=C(O)C(c1ccc(C(F)(F)F)cc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccc(cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18-10(11(19)20)8-4-6-9(7-5-8)14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)
• InChIKey: RAIYJIQGEQQZLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-[4-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino][4-(trifluoromethyl)phenyl]acetic acid
• Synonyms: N-Boc-2-(4-trifluoromethylphenyl)-DL-glycine

Database IDs

• CAS Number: 847147-40-4
• PubChem SID: 180679267
• PubChem CID: 22309177

CALCULATED PROPERTIES

• Acid pKa: 3.7699661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4276917
• LogD (pH = 7.4): -0.1170284
• Log P: 3.1588998
• Molar Refractivity: 71.208 cm^3
• Polarizability: 26.94838 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%