ChemSpider 2D Image | 1,4-Oxazepan-2-ylmethyl (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate | C13H21N3O8S

1,4-Oxazepan-2-ylmethyl (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC13H21N3O8S
  • Average mass379.386 Da
  • Monoisotopic mass379.104950 Da
  • ChemSpider ID34951176
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(2S,5R)-7-Oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate de 1,4-oxazépan-2-ylméthyle [French] [ACD/IUPAC Name]
1,4-Oxazepan-2-ylmethyl (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
1,4-Oxazepan-2-ylmethyl-(2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
1,6-Diazabicyclo[3.2.1]octane-2-carboxylic acid, 7-oxo-6-(sulfooxy)-, 2-[(hexahydro-1,4-oxazepin-2-yl)methyl] ester, (2S,5R)- [ACD/Index Name]
US8487093, 264

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 83.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -2.30
ACD/LogD (pH 5.5): -4.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 238.6±5.0 cm3

Click to predict properties on the Chemicalize site






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