ChemSpider 2D Image | 2-Methyl-2-propanyl (1R,2R,6S,8S)-3-bromo-5-oxa-4,11-diazatricyclo[6.2.1.0~2,6~]undec-3-ene-11-carboxylate | C13H19BrN2O3

2-Methyl-2-propanyl (1R,2R,6S,8S)-3-bromo-5-oxa-4,11-diazatricyclo[6.2.1.02,6]undec-3-ene-11-carboxylate

  • Molecular FormulaC13H19BrN2O3
  • Average mass331.206 Da
  • Monoisotopic mass330.057892 Da
  • ChemSpider ID30659363

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2R,6S,8S)-3-Bromo-5-oxa-4,11-diazatricyclo[6.2.1.02,6]undéc-3-ène-11-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (1R,2R,6S,8S)-3-bromo-5-oxa-4,11-diazatricyclo[6.2.1.02,6]undec-3-ene-11-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1R,2R,6S,8S)-3-brom-5-oxa-4,11-diazatricyclo[6.2.1.02,6]undec-3-en-11-carboxylat [German] [ACD/IUPAC Name]
4,7-Imino-4H-cyclohept[d]isoxazole-9-carboxylic acid, 3-bromo-3a,5,6,7,8,8a-hexahydro-, 1,1-dimethylethyl ester, (3aR,4R,7S,8aS)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 381.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.4±30.7 °C
Index of Refraction: 1.661
Molar Refractivity: 73.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.48
ACD/KOC (pH 5.5): 483.42
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.48
ACD/KOC (pH 7.4): 483.42
Polar Surface Area: 51 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 197.5±7.0 cm3

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