ChemSpider 2D Image | (2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-{2-[(butylsulfonyl)(isobutyl)amino]ethyl}-2-(3-fluoro-4-methoxyphenyl)-3-pyrrolidinecarboxylic acid | C29H39FN2O7S

(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-{2-[(butylsulfonyl)(isobutyl)amino]ethyl}-2-(3-fluoro-4-methoxyphenyl)-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC29H39FN2O7S
  • Average mass578.693 Da
  • Monoisotopic mass578.246216 Da
  • ChemSpider ID8479109

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-{2-[(butylsulfonyl)(isobutyl)amino]ethyl}-2-(3-fluor-4-methoxyphenyl)-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-{2-[(butylsulfonyl)(isobutyl)amino]ethyl}-2-(3-fluoro-4-methoxyphenyl)-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-[2-[(butylsulfonyl)(2-methylpropyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)-, (2R,3R,4S)- [ACD/Index Name]
Acide (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-{2-[(butylsulfonyl)(isobutyl)amino]éthyl}-2-(3-fluoro-4-méthoxyphényl)-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 696.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 375.1±34.3 °C
Index of Refraction: 1.567
Molar Refractivity: 149.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 9.84
ACD/KOC (pH 5.5): 36.91
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 3.68
ACD/KOC (pH 7.4): 13.81
Polar Surface Area: 114 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 458.1±3.0 cm3

Click to predict properties on the Chemicalize site


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