ChemSpider 2D Image | Ethyl (3R)-3-({(4-chlorobenzyl)[(5-nitro-2-thienyl)methyl]amino}methyl)-1-pyrrolidinecarboxylate | C20H24ClN3O4S

Ethyl (3R)-3-({(4-chlorobenzyl)[(5-nitro-2-thienyl)methyl]amino}methyl)-1-pyrrolidinecarboxylate

  • Molecular FormulaC20H24ClN3O4S
  • Average mass437.940 Da
  • Monoisotopic mass437.117615 Da
  • ChemSpider ID68894772

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-({(4-Chlorobenzyl)[(5-nitro-2-thiényl)méthyl]amino}méthyl)-1-pyrrolidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1-Pyrrolidinecarboxylic acid, 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-, ethyl ester, (3R)- [ACD/Index Name]
Ethyl (3R)-3-({(4-chlorobenzyl)[(5-nitro-2-thienyl)methyl]amino}methyl)-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
Ethyl-(3R)-3-({(4-chlorbenzyl)[(5-nitro-2-thienyl)methyl]amino}methyl)-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
ETHYL (3R)-3-({[(4-CHLOROPHENYL)METHYL][(5-NITROTHIOPHEN-2-YL)METHYL]AMINO}METHYL)PYRROLIDINE-1-CARBOXYLATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 547.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.7±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 114.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 206.89
ACD/KOC (pH 5.5): 990.31
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1021.17
ACD/KOC (pH 7.4): 4888.06
Polar Surface Area: 107 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 329.9±3.0 cm3

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