ChemSpider 2D Image | Benzyl (3S,4aS,8aS)-3-[(1-hydroxy-2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinecarboxylate | C22H32N2O4

Benzyl (3S,4aS,8aS)-3-[(1-hydroxy-2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinecarboxylate

  • Molecular FormulaC22H32N2O4
  • Average mass388.500 Da
  • Monoisotopic mass388.236206 Da
  • ChemSpider ID23935595

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,4aS,8aS)-3-[(1-Hydroxy-2-méthyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinoléinecarboxylate de benzyle [French] [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxylic acid, octahydro-3-[[(2-hydroxy-1,1-dimethylethyl)amino]carbonyl]-, phenylmethyl ester, (3S,4aS,8aS)- [ACD/Index Name]
Benzyl (3S,4aS,8aS)-3-[(1-hydroxy-2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
Benzyl-(3S,4aS,8aS)-3-[(1-hydroxy-2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
(3S,4aS,8aS)-2-Carbobenzyloxy-decahydro-N-(2-hydroxy-1,1-dimethylethyl)-3-isoquinolinecarboxamide
(3S,4AS,8aS)-benzyl 3-((1-hydroxy-2-methylpropan-2-yl)carbamoyl)octahydroisoquinoline-2(1H)-carboxylate
(3S,4aS,8aS)-Octahydro-3-[[(2-hydroxy-1,1-dimethylethyl)amino]carbonyl]-2(1H)-isoquinolinecarboxylic acid phenylmethyl ester
213135-53-6 [RN]
benzyl (3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
Benzyl (3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]octahydroisoquinoline-2(1H)-carboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 597.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 314.8±30.1 °C
    Index of Refraction: 1.550
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 202.65
    ACD/KOC (pH 5.5): 1558.78
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 202.65
    ACD/KOC (pH 7.4): 1558.78
    Polar Surface Area: 79 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 334.9±3.0 cm3

    Click to predict properties on the Chemicalize site


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