5-(methoxycarbonyl)-1,5-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 44433
• Molecular Formular: C16H18F3NO4
• Molecular Mass: 345.3136296
• Monoisotopic Mass: 345.11879272
• SMILES: c1ccc(c(c1)C1N(C(CC1C(=O)O)(C(=O)OC)C)C)C(F)(F)F
• Canonical SMILES: COC(=O)C1(C)CC(C(N1C)c1ccccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H18F3NO4/c1-15(14(23)24-3)8-10(13(21)22)12(20(15)2)9-6-4-5-7-11(9)16(17,18)19/h4-7,10,12H,8H2,1-3H3,(H,21,22)
• InChIKey: LUVKCSBCHJGBRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxycarbonyl)-1,5-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-(methoxycarbonyl)-1,5-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• Synonyms: 1,5-Dimethyl-5-(methoxycarbonyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid; 5-(Methoxycarbonyl)-1,5-dimethyl-2-[2-(trifluoro-methyl)phenyl]-3-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08689808
• PubChem SID: 162049196
• PubChem CID: 18526254

CALCULATED PROPERTIES

• Acid pKa: 3.4092793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5314577
• LogD (pH = 7.4): -0.15312505
• Log P: 0.54568064
• Molar Refractivity: 79.1838 cm^3
• Polarizability: 30.214735 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%