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

• ChemBase ID: 157342
• Molecular Formular: C18H22F3NO4
• Molecular Mass: 373.3667896
• Monoisotopic Mass: 373.15009285
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)Cc1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(N1C[C@@H](C[C@H]1C(=O)O)Cc1ccc(cc1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C18H22F3NO4/c1-17(2,3)26-16(25)22-10-12(9-14(22)15(23)24)8-11-4-6-13(7-5-11)18(19,20)21/h4-7,12,14H,8-10H2,1-3H3,(H,23,24)/t12-,14+/m1/s1
• InChIKey: RQLCPQMSGLKHNN-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• Synonyms: Boc-(R)-4-[4-(trifluoromethyl)benzyl]-L-proline; trans-N-Boc-4-[4-(trifluoromethyl)benzyl]-L-proline; Boc-(R)-4-[4-(三氟甲基)苄基]-L-脯氨酸; 反式-N-Boc-4-[4-(三氟甲基)-苄基]-L-脯氨酸

Database IDs

• CAS Number: 957311-17-0
• MDL Number: MFCD16658832; MFCD06659430
• PubChem SID: 24845157; 162251479
• PubChem CID: 2762032

CALCULATED PROPERTIES

• Acid pKa: 3.8390026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3427105
• LogD (pH = 7.4): 0.7632099
• Log P: 4.0072455
• Molar Refractivity: 88.2007 cm^3
• Polarizability: 33.481277 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
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C18H22F3NO4