ChemSpider 2D Image | (2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid | C29H38N2O6

(2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC29H38N2O6
  • Average mass510.622 Da
  • Monoisotopic mass510.272980 Da
  • ChemSpider ID4470531

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-, (2S,3S,4R)- [ACD/Index Name]
Acide (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoéthyl]-2-(4-méthoxyphényl)-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
195704-72-4 [RN]
A 127722
A127722
A-127722
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  • Experimental Physico-chemical Properties

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

Density: 1.2±0.1 g/cm3
Boiling Point: 659.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 352.6±31.5 °C
Index of Refraction: 1.565
Molar Refractivity: 140.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 10.19
ACD/KOC (pH 5.5): 40.83
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 8.23
Polar Surface Area: 89 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 429.6±3.0 cm3

Click to predict properties on the Chemicalize site


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