ChemSpider 2D Image | (3R,7R,8aR)-3-Benzyl-7-hydroxyhexahydropyrrolo[1,2-a]pyrazine-1,4-dione | C14H16N2O3

(3R,7R,8aR)-3-Benzyl-7-hydroxyhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

  • Molecular FormulaC14H16N2O3
  • Average mass260.288 Da
  • Monoisotopic mass260.116089 Da
  • ChemSpider ID23339711

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,7R,8aR)-3-Benzyl-7-hydroxyhexahydropyrrolo[1,2-a]pyrazin-1,4-dion [German] [ACD/IUPAC Name]
(3R,7R,8aR)-3-Benzyl-7-hydroxyhexahydropyrrolo[1,2-a]pyrazine-1,4-dione [ACD/IUPAC Name]
(3R,7R,8aR)-3-Benzyl-7-hydroxyhexahydropyrrolo[1,2-a]pyrazine-1,4-dione [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-7-hydroxy-3-(phenylmethyl)-, (3R,7R,8aR)- [ACD/Index Name]
cyclo(D)-trans-4-OH-Pro-(D)-Phe

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

Density: 1.4±0.1 g/cm3
Boiling Point: 568.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 297.4±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 68.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.83
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.66
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.66
Polar Surface Area: 70 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 191.5±5.0 cm3

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