ChemSpider 2D Image | (3R,4S)-4-(2-Cyanophenyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-pyrrolidinecarboxylic acid | C17H20N2O4

(3R,4S)-4-(2-Cyanophenyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC17H20N2O4
  • Average mass316.352 Da
  • Monoisotopic mass316.142303 Da
  • ChemSpider ID24747588

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4S)-4-(2-Cyanophenyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
(3R,4S)-4-(2-Cyanphenyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1,3-Pyrrolidinedicarboxylic acid, 4-(2-cyanophenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)- [ACD/Index Name]
Acide (3R,4S)-4-(2-cyanophényl)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
(3R,4S)-1-(tert-Butoxycarbonyl)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid
(3r,4s)-1-(tert-butoxycarbonyl)-4-(2-cyanophenyl)pyrrolidine-3-carboxylicacid
(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid
(3R,4S)-4-(2-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid
[1161787-84-3] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 492.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 251.5±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 31.15
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 91 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 250.5±5.0 cm3

Click to predict properties on the Chemicalize site


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