methyl 2-(1-{[3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate

• ChemBase ID: 582719
• Molecular Formular: C15H17F3N2O3
• Molecular Mass: 330.3022896
• Monoisotopic Mass: 330.11912707
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O3/c1-23-13(21)7-10-5-6-20(9-10)14(22)19-12-4-2-3-11(8-12)15(16,17)18/h2-4,8,10H,5-7,9H2,1H3,(H,19,22)
• InChIKey: ACUBMQPMPLFLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-{[3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• IUPAC Traditional name: methyl 2-(1-{[3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• Synonyms: methyl [1-({[3-(trifluoromethyl)phenyl]amino}carbonyl)pyrrolidin-3-yl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.169367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2436025
• LogD (pH = 7.4): 2.2436018
• Log P: 2.2436025
• Molar Refractivity: 78.4129 cm^3
• Polarizability: 28.677027 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.81
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5