ChemSpider 2D Image | 3-[(3R,3'S,3a'S,6a'R)-5'-(4-Fluorophenyl)-2,4',6'-trioxo-1,2,3',3a',4',5',6',6a'-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-3'-yl]propanoic acid | C22H18FN3O5

3-[(3R,3'S,3a'S,6a'R)-5'-(4-Fluorophenyl)-2,4',6'-trioxo-1,2,3',3a',4',5',6',6a'-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-3'-yl]propanoic acid

  • Molecular FormulaC22H18FN3O5
  • Average mass423.394 Da
  • Monoisotopic mass423.123047 Da
  • ChemSpider ID22873319

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-[(3R,3'S,3a'S,6a'R)-5'-(4-Fluorophenyl)-2,4',6'-trioxo-1,2,3',3a',4',5',6',6a'-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-3'-yl]propanoic acid [ACD/IUPAC Name]
Spiro[3H-indole-3,1'(2'H)-pyrrolo[3,4-c]pyrrole]-3'-propanoic acid, 5'-(4-fluorophenyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2,4',6'-trioxo-, (3R,3'S,3'aS,6'aR)- [ACD/Index Name]
1013757-97-5 [RN]
3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 796.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 121.5±3.0 kJ/mol
    Flash Point: 435.5±32.9 °C
    Index of Refraction: 1.705
    Molar Refractivity: 104.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.09
    ACD/LogD (pH 7.4): -1.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 116 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 79.7±5.0 dyne/cm
    Molar Volume: 269.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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