ChemSpider 2D Image | tert-butyl (3R,4S)-3-{[3,5-bis(trifluoromethyl)benzyl]carbamoyl}-4-phenylpyrrolidine-1-carboxylate | C25H26F6N2O3

tert-butyl (3R,4S)-3-{[3,5-bis(trifluoromethyl)benzyl]carbamoyl}-4-phenylpyrrolidine-1-carboxylate

  • Molecular FormulaC25H26F6N2O3
  • Average mass516.476 Da
  • Monoisotopic mass516.184753 Da
  • ChemSpider ID23296266

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3R,4S)-3-{[3,5-Bis(trifluorométhyl)benzyl]carbamoyl}-4-phényl-1-pyrrolidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1-Pyrrolidinecarboxylic acid, 3-[[[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]carbonyl]-4-phenyl-, 1,1-dimethylethyl ester, (3R,4S)- [ACD/Index Name]
2-Methyl-2-propanyl (3R,4S)-3-{[3,5-bis(trifluoromethyl)benzyl]carbamoyl}-4-phenyl-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3R,4S)-3-{[3,5-bis(trifluormethyl)benzyl]carbamoyl}-4-phenyl-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
tert-butyl (3R,4S)-3-{[3,5-bis(trifluoromethyl)benzyl]carbamoyl}-4-phenylpyrrolidine-1-carboxylate
(3R,4S)-tert-butyl 3-((3,5-bis(trifluoromethyl)benzyl)carbamoyl)-4-phenylpyrrolidine-1-carboxylate
CHEMBL391441
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL391441/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 550.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 286.9±30.1 °C
Index of Refraction: 1.506
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8899.26
ACD/KOC (pH 5.5): 23363.47
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8899.26
ACD/KOC (pH 7.4): 23363.47
Polar Surface Area: 59 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 398.9±3.0 cm3

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