(3S,4S)-1-[(tert-butoxy)carbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 99960
• Molecular Formular: C17H20F3NO4
• Molecular Mass: 359.3402096
• Monoisotopic Mass: 359.13444279
• SMILES: FC(c1ccc(cc1)[C@@H]1[C@@H](CN(C1)C(=O)OC(C)(C)C)C(=O)O)(F)F
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H]1c1ccc(cc1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-8-12(13(9-21)14(22)23)10-4-6-11(7-5-10)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12-,13-/m1/s1
• InChIKey: QCXSJRUEERTHEK-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(tert-butoxy)carbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(tert-butoxycarbonyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• Synonyms: (+/-)-trans-1-(tert-Butoxycarbonyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid; (+/-)-trans-4-[4-(Trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid, N-BOC protected

Database IDs

• MDL Number: MFCD01631858
• PubChem SID: 162086206
• PubChem CID: 40768723

CALCULATED PROPERTIES

• Acid pKa: 4.421736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.139826
• LogD (pH = 7.4): 0.38023755
• Log P: 3.2513893
• Molar Refractivity: 83.8557 cm^3
• Polarizability: 31.67123 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant