ChemSpider 2D Image | (3aS,7aS)-6-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3a,4,5,6,7,7a-hexahydro[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid | C12H18N2O5

(3aS,7aS)-6-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3a,4,5,6,7,7a-hexahydro[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid

  • Molecular FormulaC12H18N2O5
  • Average mass270.282 Da
  • Monoisotopic mass270.121582 Da
  • ChemSpider ID113608052

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,7aS)-6-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3a,4,5,6,7,7a-hexahydro[1,2]oxazolo[5,4-c]pyridin-3-carbonsäure [German] [ACD/IUPAC Name]
(3aS,7aS)-6-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3a,4,5,6,7,7a-hexahydro[1,2]oxazolo[5,4-c]pyridine-3-carboxylic acid [ACD/IUPAC Name]
Acide (3aS,7aS)-6-{[(2-méthyl-2-propanyl)oxy]carbonyl}-3a,4,5,6,7,7a-hexahydro[1,2]oxazolo[5,4-c]pyridine-3-carboxylique [French] [ACD/IUPAC Name]
Isoxazolo[5,4-c]pyridine-3,6(3aH)-dicarboxylic acid, 4,5,7,7a-tetrahydro-, 6-(1,1-dimethylethyl) ester, (3aS,7aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 403.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.9±6.0 kJ/mol
Flash Point: 197.9±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 65.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): -1.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 191.9±7.0 cm3

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