ChemSpider 2D Image | (2S,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methyl-1H-pyrrol-2-yl)ethyl]-3-pyrrolidinecarboxylic acid | C29H41N3O5

(2S,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methyl-1H-pyrrol-2-yl)ethyl]-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC29H41N3O5
  • Average mass511.653 Da
  • Monoisotopic mass511.304626 Da
  • ChemSpider ID8705138

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methyl-1H-pyrrol-2-yl)ethyl]-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(2S,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methyl-1H-pyrrol-2-yl)ethyl]-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methyl-1H-pyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(1-methyl-1H-pyrrol-2-yl)ethyl]-, (2S,3R,4S)- [ACD/Index Name]
Acide (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoéthyl]-2-[2-(1-méthyl-1H-pyrrol-2-yl)éthyl]-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
(2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-[2-(1-methyl-1H-pyrrol-2-yl)-ethyl]-pyrrolidine-3-carboxylic acid
CHEMBL109206

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

Density: 1.2±0.1 g/cm3
Boiling Point: 661.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 353.9±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 142.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 8.64
ACD/KOC (pH 5.5): 33.13
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 4.53
ACD/KOC (pH 7.4): 17.38
Polar Surface Area: 84 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 419.4±7.0 cm3

Click to predict properties on the Chemicalize site


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