(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid

• ChemBase ID: 21238
• Molecular Formular: C17H20F3NO5
• Molecular Mass: 375.3396096
• Monoisotopic Mass: 375.12935741
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C17H20F3NO5/c1-16(2,3)26-15(24)21-9-12(8-13(21)14(22)23)25-11-6-4-10(5-7-11)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12-,13-/m0/s1
• InChIKey: PBYOZHFYGUBOSZ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-[4-(trifluoro-methyl)phenoxy]-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08687146
• PubChem SID: 160984545
• PubChem CID: 24902596

CALCULATED PROPERTIES

• Acid pKa: 3.56684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3230228
• LogD (pH = 7.4): -0.10397167
• Log P: 3.250354
• Molar Refractivity: 84.6109 cm^3
• Polarizability: 32.43149 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false