ChemSpider 2D Image | [(2,2-Dimethylpropanoyl)oxy]methyl (5R,6R)-6-[(1-azepanylmethylene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate | C21H33N3O5S

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

  • Molecular FormulaC21H33N3O5S
  • Average mass439.569 Da
  • Monoisotopic mass439.214081 Da
  • ChemSpider ID21258050

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(5R,6R)-6-[(1-Azépanylméthylène)amino]-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate de [(2,2-diméthylpropanoyl)oxy]méthyle [French] [ACD/IUPAC Name]
[(2,2-Dimethylpropanoyl)oxy]methyl (5R,6R)-6-[(1-azepanylmethylene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate [ACD/IUPAC Name]
[(2,2-Dimethylpropanoyl)oxy]methyl-(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-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (5R,6R)- [ACD/Index Name]
PIVMECILLINAM

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

Density: 1.3±0.1 g/cm3
Boiling Point: 581.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.2±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 115.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 14.75
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 23.85
ACD/KOC (pH 7.4): 204.54
Polar Surface Area: 114 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 336.9±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement