ChemSpider 2D Image | 1-[(Ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-[(1-azepanylmethylene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | C20H31N3O6S

1-[(Ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-[(1-azepanylmethylene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

  • Molecular FormulaC20H31N3O6S
  • Average mass441.542 Da
  • Monoisotopic mass441.193359 Da
  • ChemSpider ID18519842

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S,5R,6R)-6-[(1-Azépanylméthylène)amino]-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate de 1-[(éthoxycarbonyl)oxy]éthyle [French] [ACD/IUPAC Name]
1-[(Ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-[(1-azepanylmethylene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [ACD/IUPAC Name]
1-[(Ethoxycarbonyl)oxy]ethyl-(2S,5R,6R)-6-[(1-azepanylmethylen)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylat [German] [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-, 1-[(ethoxycarbonyl)oxy]ethyl ester, (2S,5R,6R)- [ACD/Index Name]
50846-45-2 [RN]
bacmecillinam [INN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 578.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.5±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 112.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 10.75
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 15.21
ACD/KOC (pH 7.4): 147.74
Polar Surface Area: 123 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 322.8±7.0 cm3

Click to predict properties on the Chemicalize site


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