ChemSpider 2D Image | (2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-{2-[(butylsulfonyl)(propyl)amino]ethyl}-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid | C28H38N2O7S

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

  • Molecular FormulaC28H38N2O7S
  • Average mass546.675 Da
  • Monoisotopic mass546.239990 Da
  • ChemSpider ID8406326

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 693.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 373.0±34.3 °C
Index of Refraction: 1.577
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 5.57
ACD/KOC (pH 5.5): 23.90
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 3.16
ACD/KOC (pH 7.4): 13.55
Polar Surface Area: 114 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 437.0±3.0 cm3

Click to predict properties on the Chemicalize site


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