ChemSpider 2D Image | (2S)-Fluoro{[(2S)-3-methyl-2-(3-oxetanylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy}acetic acid | C13H16FN3O6

(2S)-Fluoro{[(2S)-3-methyl-2-(3-oxetanylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy}acetic acid

  • Molecular FormulaC13H16FN3O6
  • Average mass329.281 Da
  • Monoisotopic mass329.102325 Da
  • ChemSpider ID129115928

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2S)-Fluor{[(2S)-3-methyl-2-(3-oxetanylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy}essigsäure [German] [ACD/IUPAC Name]
(2S)-Fluoro{[(2S)-3-methyl-2-(3-oxetanylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy}acetic acid [ACD/IUPAC Name]
Acetic acid, 2-fluoro-2-[[(2S)-3-methyl-2-[(3-oxetanylamino)carbonyl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-, (2S)- [ACD/Index Name]
Acide (2S)-fluoro{[(2S)-3-méthyl-2-(3-oxétanylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-én-6-yl]oxy}acétique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 640.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.1±6.0 kJ/mol
Flash Point: 341.0±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 72.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.82
ACD/LogD (pH 5.5): -5.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 108 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 209.0±5.0 cm3

Click to predict properties on the Chemicalize site


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