ChemSpider 2D Image | (4S)-4-Azepanyl (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate | C13H21N3O7S

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

  • Molecular FormulaC13H21N3O7S
  • Average mass363.387 Da
  • Monoisotopic mass363.110016 Da
  • ChemSpider ID34951154

  • defined stereocentres - 3 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 (4S)-4-azépanyle [French] [ACD/IUPAC Name]
(4S)-4-Azepanyl (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
(4S)-4-Azepanyl-(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-[(4S)-hexahydro-1H-azepin-4-yl] ester, (2S,5R)- [ACD/Index Name]
US8487093, 218

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 81.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.32
ACD/LogD (pH 5.5): -4.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 232.5±5.0 cm3

Click to predict properties on the Chemicalize site


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