ChemSpider 2D Image | (4S)-4-(2-Cyanobenzyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline | C18H22N2O4

(4S)-4-(2-Cyanobenzyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline

  • Molecular FormulaC18H22N2O4
  • Average mass330.378 Da
  • Monoisotopic mass330.157959 Da
  • ChemSpider ID114393558

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S)-4-(2-Cyanbenzyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-prolin [German] [ACD/IUPAC Name]
(4S)-4-(2-Cyanobenzyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline [ACD/IUPAC Name]
(4S)-4-(2-Cyanobenzyl)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-proline [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 4-[(2-cyanophenyl)methyl]-, 1-(1,1-dimethylethyl) ester, (2S,4S)- [ACD/Index 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: 497.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 254.7±25.9 °C
Index of Refraction: 1.570
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 3.61
ACD/KOC (pH 5.5): 31.34
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 91 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 266.7±5.0 cm3

Click to predict properties on the Chemicalize site


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