ChemSpider 2D Image | (3aR,6aR)-2-(2-Hydroxyethyl)-5-(4-morpholinylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid | C13H23N3O6S

(3aR,6aR)-2-(2-Hydroxyethyl)-5-(4-morpholinylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

  • Molecular FormulaC13H23N3O6S
  • Average mass349.403 Da
  • Monoisotopic mass349.130768 Da
  • ChemSpider ID29684666
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3aR,6aR)-2-(2-Hydroxyethyl)-5-(4-morpholinylsulfonyl)hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-carbonsäure [German] [ACD/IUPAC Name]
(3aR,6aR)-2-(2-Hydroxyethyl)-5-(4-morpholinylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid [ACD/IUPAC Name]
Acide (3aR,6aR)-2-(2-hydroxyéthyl)-5-(4-morpholinylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylique [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid, hexahydro-2-(2-hydroxyethyl)-5-(4-morpholinylsulfonyl)-, (3aR,6aR)- [ACD/Index Name]
(3aR*,6aR*)-2-(2-hydroxyethyl)-5-(4-morpholinylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

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

Density: 1.6±0.1 g/cm3
Boiling Point: 590.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.1±6.0 kJ/mol
Flash Point: 311.0±30.1 °C
Index of Refraction: 1.645
Molar Refractivity: 81.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.61
ACD/LogD (pH 5.5): -4.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 81.0±5.0 dyne/cm
Molar Volume: 224.9±5.0 cm3

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