ChemSpider 2D Image | Methyl (4S)-4-({[5-(methoxycarbonyl)-1-methyl-1H-pyrrol-2-yl]sulfonyl}amino)-1-methyl-L-prolinate | C14H21N3O6S

Methyl (4S)-4-({[5-(methoxycarbonyl)-1-methyl-1H-pyrrol-2-yl]sulfonyl}amino)-1-methyl-L-prolinate

  • Molecular FormulaC14H21N3O6S
  • Average mass359.398 Da
  • Monoisotopic mass359.115112 Da
  • ChemSpider ID29630357

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S)-4-({[5-(Méthoxycarbonyl)-1-méthyl-1H-pyrrol-2-yl]sulfonyl}amino)-1-méthyl-L-prolinate de méthyle [French] [ACD/IUPAC Name]
L-Proline, 4-[[[5-(methoxycarbonyl)-1-methyl-1H-pyrrol-2-yl]sulfonyl]amino]-1-methyl-, methyl ester, (4S)- [ACD/Index Name]
Methyl (4S)-4-({[5-(methoxycarbonyl)-1-methyl-1H-pyrrol-2-yl]sulfonyl}amino)-1-methyl-L-prolinate [ACD/IUPAC Name]
Methyl-(4S)-4-({[5-(methoxycarbonyl)-1-methyl-1H-pyrrol-2-yl]sulfonyl}amino)-1-methyl-L-prolinat [German] [ACD/IUPAC Name]
methyl 5-({[(3S,5S)-5-(methoxycarbonyl)-1-methylpyrrolidin-3-yl]amino}sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 504.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 258.9±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 86.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.48
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.58
ACD/KOC (pH 7.4): 63.42
Polar Surface Area: 115 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 251.6±7.0 cm3

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