ChemSpider 2D Image | 4-Nitrobenzyl allyl(1-{[(3S,4R)-1-(cyclopentylcarbonyl)-4-hydroxy-4-phenyl-3-pyrrolidinyl]methyl}-4-piperidinyl)carbamate | C33H42N4O6

4-Nitrobenzyl allyl(1-{[(3S,4R)-1-(cyclopentylcarbonyl)-4-hydroxy-4-phenyl-3-pyrrolidinyl]methyl}-4-piperidinyl)carbamate

  • Molecular FormulaC33H42N4O6
  • Average mass590.710 Da
  • Monoisotopic mass590.310425 Da
  • ChemSpider ID17596482
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

4-Nitrobenzyl allyl(1-{[(3S,4R)-1-(cyclopentylcarbonyl)-4-hydroxy-4-phenyl-3-pyrrolidinyl]methyl}-4-piperidinyl)carbamate [ACD/IUPAC Name]
4-Nitrobenzyl-allyl(1-{[(3S,4R)-1-(cyclopentylcarbonyl)-4-hydroxy-4-phenyl-3-pyrrolidinyl]methyl}-4-piperidinyl)carbamat [German] [ACD/IUPAC Name]
Allyl(1-{[(3S,4R)-1-(cyclopentylcarbonyl)-4-hydroxy-4-phényl-3-pyrrolidinyl]méthyl}-4-pipéridinyl)carbamate de 4-nitrobenzyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[1-[[(3S,4R)-1-(cyclopentylcarbonyl)-4-hydroxy-4-phenyl-3-pyrrolidinyl]methyl]-4-piperidinyl]-N-2-propen-1-yl-, (4-nitrophenyl)methyl ester [ACD/Index Name]
4-Nitrobenzyl allyl(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)carbamate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 761.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.3±3.0 kJ/mol
Flash Point: 414.1±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 163.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 5.41
ACD/KOC (pH 5.5): 22.66
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 272.72
ACD/KOC (pH 7.4): 1141.45
Polar Surface Area: 119 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 458.8±5.0 cm3

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