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

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

  • Molecular FormulaC29H39FN2O7S
  • Average mass578.693 Da
  • Monoisotopic mass578.246216 Da
  • ChemSpider ID8091883

  • 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)-2-(3-fluor-4-methoxyphenyl)-1-{2-[(pentylsulfonyl)(propyl)amino]ethyl}-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-{2-[(pentylsulfonyl)(propyl)amino]ethyl}-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-{2-[(pentylsulfonyl)(propyl)amino]ethyl}pyrrolidine-3-carboxylic acid
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[(pentylsulfonyl)propylamino]ethyl]-, (2R,3R,4S)- [ACD/Index Name]
Acide (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-méthoxyphényl)-1-{2-[(pentylsulfonyl)(propyl)amino]éthyl}-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(3-fluoro-4-methoxy-phenyl)-1-{2-[(pentane-1-sulfonyl)-propyl-amino]-ethyl}-pyrrolidine-3-carboxylic acid
A-182086

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

Density: 1.3±0.1 g/cm3
Boiling Point: 700.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.7±3.0 kJ/mol
Flash Point: 377.6±35.7 °C
Index of Refraction: 1.567
Molar Refractivity: 149.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 12.27
ACD/KOC (pH 5.5): 43.01
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 4.86
ACD/KOC (pH 7.4): 17.02
Polar Surface Area: 114 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 457.7±3.0 cm3

Click to predict properties on the Chemicalize site


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