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

• ChemBase ID: 21198
• 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)Oc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccccc1C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C17H20F3NO5/c1-16(2,3)26-15(24)21-9-10(8-12(21)14(22)23)25-13-7-5-4-6-11(13)17(18,19)20/h4-7,10,12H,8-9H2,1-3H3,(H,22,23)/t10-,12-/m0/s1
• InChIKey: WEQGRNHFFNXVEK-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687145
• PubChem SID: 160984505
• PubChem CID: 26192579

CALCULATED PROPERTIES

• Acid pKa: 3.8817022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6270176
• LogD (pH = 7.4): 0.027405702
• Log P: 3.250354
• Molar Refractivity: 84.6109 cm^3
• Polarizability: 32.432278 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