ChemSpider 2D Image | 2-Methyl 4,4-bis(2-methyl-2-propanyl) (2S,3S,5S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-2,4,4-pyrrolidinetricarboxylate | C29H36BrNO7

2-Methyl 4,4-bis(2-methyl-2-propanyl) (2S,3S,5S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-2,4,4-pyrrolidinetricarboxylate

  • Molecular FormulaC29H36BrNO7
  • Average mass590.503 Da
  • Monoisotopic mass589.167480 Da
  • ChemSpider ID30653180

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3S,5S)-3-(4-Bromophényl)-5-(4-méthoxyphényl)-2,4,4-pyrrolidinetricarboxylate de 2-méthyle et de 4,4-bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
2,4,4-Pyrrolidinetricarboxylic acid, 3-(4-bromophenyl)-5-(4-methoxyphenyl)-, 4,4-bis(1,1-dimethylethyl) 2-methyl ester, (2S,3S,5S)- [ACD/Index Name]
2-Methyl 4,4-bis(2-methyl-2-propanyl) (2S,3S,5S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-2,4,4-pyrrolidinetricarboxylate [ACD/IUPAC Name]
2-Methyl-4,4-bis(2-methyl-2-propanyl)-(2S,3S,5S)-3-(4-bromphenyl)-5-(4-methoxyphenyl)-2,4,4-pyrrolidintricarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.2±31.5 °C
Index of Refraction: 1.540
Molar Refractivity: 145.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 33642.77
ACD/KOC (pH 5.5): 53237.63
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 52458.43
ACD/KOC (pH 7.4): 83012.26
Polar Surface Area: 100 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 463.7±3.0 cm3

Click to predict properties on the Chemicalize site


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