ChemSpider 2D Image | (~2~H_3_)Methyl (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate | C9H8D3NO5

(2H3)Methyl (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

  • Molecular FormulaC9H8D3NO5
  • Average mass216.206 Da
  • Monoisotopic mass216.082550 Da
  • ChemSpider ID107442420
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(2H3)Methyl (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate [ACD/IUPAC Name]
(2H3)Methyl-(2R,3Z,5R)-3-(2-hydroxyethyliden)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-2-carboxylat [German] [ACD/IUPAC Name]
(2R,3Z,5R)-3-(2-Hydroxyéthylidène)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate de (2H3)méthyle [French] [ACD/IUPAC Name]
4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, methyl-d3 ester, (2R,3Z,5R)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 425.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 211.2±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 48.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.52
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.76
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.76
Polar Surface Area: 76 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 145.4±5.0 cm3

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