ChemSpider 2D Image | 4-Nitrobenzyl allyl(1-{[(3S,4S)-1-benzoyl-4-phenyl-3-pyrrolidinyl]methyl}-4-piperidinyl)carbamate | C34H38N4O5

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

  • Molecular FormulaC34H38N4O5
  • Average mass582.689 Da
  • Monoisotopic mass582.284241 Da
  • ChemSpider ID429201

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-nitrobenzyl (1-{[(3S,4S)-1-benzoyl-4-phenylpyrrolidin-3-yl]methyl}piperidin-4-yl)prop-2-en-1-ylcarbamate
4-Nitrobenzyl allyl(1-{[(3S,4S)-1-benzoyl-4-phenyl-3-pyrrolidinyl]methyl}-4-piperidinyl)carbamate [ACD/IUPAC Name]
4-Nitrobenzyl-allyl(1-{[(3S,4S)-1-benzoyl-4-phenyl-3-pyrrolidinyl]methyl}-4-piperidinyl)carbamat [German] [ACD/IUPAC Name]
Allyl(1-{[(3S,4S)-1-benzoyl-4-phényl-3-pyrrolidinyl]méthyl}-4-pipéridinyl)carbamate de 4-nitrobenzyle [French] [ACD/IUPAC Name]
Carbamic acid, [1-[[(3S,4S)-1-benzoyl-4-phenyl-3-pyrrolidinyl]methyl]-4-piperidinyl]2-propenyl-, (4-nitrophenyl)methyl ester
Carbamic acid, N-[1-[[(3S,4S)-1-benzoyl-4-phenyl-3-pyrrolidinyl]methyl]-4-piperidinyl]-N-2-propen-1-yl-, (4-nitrophenyl)methyl ester [ACD/Index Name]
Allyl-[1-((3S,4S)-1-benzoyl-4-phenyl-pyrrolidin-3-ylmethyl)-piperidin-4-yl]-carbamic acid 4-nitro-benzyl ester
CHEMBL431852
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL431852/

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

AIDS113569 [DBID]
AIDS-113569 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 734.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 398.2±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 165.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 22.19
ACD/KOC (pH 5.5): 59.98
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1094.15
ACD/KOC (pH 7.4): 2957.55
Polar Surface Area: 99 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 457.9±5.0 cm3

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