ChemSpider 2D Image | 4-[(3aR,6aR)-3a-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)-5-{[(2-methyl-2-propanyl)oxy]carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]benzoic acid | C34H37N3O6

4-[(3aR,6aR)-3a-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)-5-{[(2-methyl-2-propanyl)oxy]carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]benzoic acid

  • Molecular FormulaC34H37N3O6
  • Average mass583.674 Da
  • Monoisotopic mass583.268250 Da
  • ChemSpider ID71073430

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-[(3aR,6aR)-3a-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)-5-{[(2-methyl-2-propanyl)oxy]carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[(3aR,6aR)-3a-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)-5-{[(2-methyl-2-propanyl)oxy]carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(3aR,6aR)-3a-({[(9H-fluorén-9-ylméthoxy)carbonyl]amino}méthyl)-5-{[(2-méthyl-2-propanyl)oxy]carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]benzoïque [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrrole-2(1H)-carboxylic acid, 5-(4-carboxyphenyl)-3a-[[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]methyl]hexahydro-, 2-(1,1-dimethylethyl) ester, (3aR,6aR)- [ACD/Index Name]
4-[(3aR,6aR)-5-(tert-butoxycarbonyl)-3a-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]benzoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 766.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.0±3.0 kJ/mol
Flash Point: 417.1±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 160.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 6652.91
ACD/KOC (pH 5.5): 13248.85
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 146.14
ACD/KOC (pH 7.4): 291.03
Polar Surface Area: 108 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 454.5±3.0 cm3

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