ChemSpider 2D Image | Ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(2-{[(2-methoxyethyl)sulfonyl](propyl)amino}ethyl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylate | C29H40N2O8S

Ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(2-{[(2-methoxyethyl)sulfonyl](propyl)amino}ethyl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylate

  • Molecular FormulaC29H40N2O8S
  • Average mass576.701 Da
  • Monoisotopic mass576.250549 Da
  • ChemSpider ID8968591

  • 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-{[(2-méthoxyéthyl)sulfonyl](propyl)amino}éthyl)-2-(4-méthoxyphényl)-3-pyrrolidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-[2-[[(2-methoxyethyl)sulfonyl]propylamino]ethyl]-2-(4-methoxyphenyl)-, ethyl ester, (2R,3R,4S)- [ACD/Index Name]
Ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(2-{[(2-methoxyethyl)sulfonyl](propyl)amino}ethyl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
Ethyl-(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-(2-{[(2-methoxyethyl)sulfonyl](propyl)amino}ethyl)-2-(4-methoxyphenyl)-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 668.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.3±34.3 °C
Index of Refraction: 1.559
Molar Refractivity: 151.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 14.33
ACD/KOC (pH 5.5): 83.19
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 368.10
ACD/KOC (pH 7.4): 2137.55
Polar Surface Area: 112 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 468.7±3.0 cm3

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