ChemSpider 2D Image | tert-butyl 5-{(3S)-3-methyl-4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl}octahydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | C30H43N3O4S

tert-butyl 5-{(3S)-3-methyl-4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl}octahydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate

  • Molecular FormulaC30H43N3O4S
  • Average mass541.745 Da
  • Monoisotopic mass541.297424 Da
  • ChemSpider ID23245223

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

1H-Pyrrolo[3,2-c]pyridine-1-carboxylic acid, octahydro-5-[(3S)-3-methyl-4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 5-{(3S)-3-methyl-4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl}octahydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-5-{(3S)-3-methyl-4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl}octahydro-1H-pyrrolo[3,2-c]pyridin-1-carboxylat [German] [ACD/IUPAC Name]
5-{(3S)-3-Méthyl-4-[méthyl(phénylsulfonyl)amino]-3-phénylbutyl}octahydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 5-{(3S)-3-methyl-4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl}octahydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
5-[(S)-4-(Benzenesulfonyl-methyl-amino)-3-methyl-3-phenyl-butyl]-octahydro-pyrrolo[3,2-c]pyridine-1-carboxylic acid tert-butyl ester
CHEMBL360667
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL360667/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 649.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.5±34.3 °C
Index of Refraction: 1.567
Molar Refractivity: 153.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 8.23
ACD/KOC (pH 5.5): 21.97
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 129.51
ACD/KOC (pH 7.4): 345.88
Polar Surface Area: 79 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 468.6±3.0 cm3

Click to predict properties on the Chemicalize site


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