(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-[2-(trifluoromethoxy)phenyl]acetic acid

• ChemBase ID: 809098
• Molecular Formular: C14H16F3NO5
• Molecular Mass: 335.2757496
• Monoisotopic Mass: 335.09805728
• SMILES: [C@H](C(=O)O)(c1c(cccc1)OC(F)(F)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1ccccc1OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H16F3NO5/c1-13(2,3)23-12(21)18-10(11(19)20)8-6-4-5-7-9(8)22-14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)/t10-/m1/s1
• InChIKey: MONLBSYWUAGVBV-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-[2-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: (R)-[(tert-butoxycarbonyl)amino][2-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: (2R)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-[2-(TRIFLUOROMETHOXY)PHENYL]ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.6512191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8662393
• LogD (pH = 7.4): 0.38767597
• Log P: 3.7121627
• Molar Refractivity: 68.3046 cm^3
• Polarizability: 27.733858 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%