(2S)-1-[(tert-butoxy)carbonyl]-2-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 157330
• Molecular Formular: C18H22F3NO4
• Molecular Mass: 373.3667896
• Monoisotopic Mass: 373.15009285
• SMILES: CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(cc1)C(F)(F)F)C(=O)O
• Canonical SMILES: O=C(N1CCC[C@]1(Cc1ccc(cc1)C(F)(F)F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H22F3NO4/c1-16(2,3)26-15(25)22-10-4-9-17(22,14(23)24)11-12-5-7-13(8-6-12)18(19,20)21/h5-8H,4,9-11H2,1-3H3,(H,23,24)/t17-/m0/s1
• InChIKey: NZVYODUEBIJKKN-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-2-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-2-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• Synonyms: (S)-1-Boc-2-(4-trifluoromethylbenzyl)-2-pyrrolidinecarboxylic acid; Boc-α-(4-trifluormethylbenzyl)-D-proline; Boc-(S)-α-(4-trifluoromethylbenzyl)-Pro-OH; (S)-1-Boc-2-(4-三氟甲基苄基)-2-吡咯烷羧酸; Boc-α-(4-三氟甲基苄基)-D-脯氨酸

Database IDs

• CAS Number: 1217720-94-9
• MDL Number: MFCD06796804
• PubChem SID: 162251467; 24845829
• PubChem CID: 7145513

CALCULATED PROPERTIES

• Acid pKa: 4.039135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6810455
• LogD (pH = 7.4): 1.0167979
• Log P: 4.1529922
• Molar Refractivity: 88.3654 cm^3
• Polarizability: 33.481014 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C18H22F3NO4