ChemSpider 2D Image | (5R,6R)-3-{[(3S)-1-Ethanimidoyl-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C15H21N3O4S

(5R,6R)-3-{[(3S)-1-Ethanimidoyl-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

  • Molecular FormulaC15H21N3O4S
  • Average mass339.410 Da
  • Monoisotopic mass339.125275 Da
  • ChemSpider ID128434499

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5R,6R)-3-{[(3S)-1-Ethanimidoyl-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(5R,6R)-3-{[(3S)-1-Ethanimidoyl-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3-[[(3S)-1-(1-iminoethyl)-3-pyrrolidinyl]thio]-7-oxo-, (5R,6R)- [ACD/Index Name]
Acide (5R,6R)-3-{[(3S)-1-ethanimidoyl-3-pyrrolidinyl]sulfanyl}-6-[(1R)-1-hydroxyéthyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [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: 555.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.2±6.0 kJ/mol
Flash Point: 289.7±32.9 °C
Index of Refraction: 1.746
Molar Refractivity: 84.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -3.69
ACD/LogD (pH 5.5): -3.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 68.9±7.0 dyne/cm
Molar Volume: 208.8±7.0 cm3

Click to predict properties on the Chemicalize site


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