1-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 462934
• Molecular Formular: C14H14F3NO4
• Molecular Mass: 317.2604696
• Monoisotopic Mass: 317.08749259
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(C(F)(F)F)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C14H14F3NO4/c1-2-22-11-4-3-9(6-10(11)14(15,16)17)18-7-8(13(20)21)5-12(18)19/h3-4,6,8H,2,5,7H2,1H3,(H,20,21)
• InChIKey: BYHIHUKLMLHHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7073328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.034060005
• LogD (pH = 7.4): -1.5448419
• Log P: 1.7576624
• Molar Refractivity: 70.2036 cm^3
• Polarizability: 26.240763 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -4.42
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4