ChemSpider 2D Image | (3R,4aS,8aR)-6-[(Benzyloxy)carbonyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}octahydro-2H-pyrido[4,3-b][1,4]oxazine-3-carboxylic acid | C21H28N2O7

(3R,4aS,8aR)-6-[(Benzyloxy)carbonyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}octahydro-2H-pyrido[4,3-b][1,4]oxazine-3-carboxylic acid

  • Molecular FormulaC21H28N2O7
  • Average mass420.456 Da
  • Monoisotopic mass420.189636 Da
  • ChemSpider ID25027221

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,4aS,8aR)-6-[(Benzyloxy)carbonyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}octahydro-2H-pyrido[4,3-b][1,4]oxazin-3-carbonsäure [German] [ACD/IUPAC Name]
(3R,4aS,8aR)-6-[(Benzyloxy)carbonyl]-4-{[(2-methyl-2-propanyl)oxy]carbonyl}octahydro-2H-pyrido[4,3-b][1,4]oxazine-3-carboxylic acid [ACD/IUPAC Name]
2H-Pyrido[4,3-b]-1,4-oxazine-3,4,6(3H,5H)-tricarboxylic acid, tetrahydro-, 4-(1,1-dimethylethyl) 6-(phenylmethyl) ester, (3R,4aS,8aR)- [ACD/Index Name]
Acide (3R,4aS,8aR)-6-[(benzyloxy)carbonyl]-4-{[(2-méthyl-2-propanyl)oxy]carbonyl}octahydro-2H-pyrido[4,3-b][1,4]oxazine-3-carboxylique [French] [ACD/IUPAC Name]
(3R*,4aS*,8aR*)-6-(Benzyloxycarbonyl)-4-(tertbutoxycarbonyl)-octahydro-2H-pyrido[4,3-b][1,4]oxazine-3-carboxylic acid
(3R*,4aS*,8aR*)-6-(benzyloxycarbonyl)-4-(tertbutoxycarbonyl)octahydro-2H-pyrido[4,3-b][1,4]oxazine-3-carboxylicacid
(3R,4aS,8aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxycarbonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-3-carboxylic acid
(3R,4aS,8aR)-6-((benzyloxy)carbonyl)-4-(tert-butoxycarbonyl)octahydro-2H-pyrido[4,3-b][1,4]oxazine-3-carboxylic acid
1251001-22-5 [RN]
MFCD12198722 [MDL number]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 583.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 306.5±30.1 °C
    Index of Refraction: 1.553
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 1.09
    ACD/KOC (pH 5.5): 10.36
    ACD/LogD (pH 7.4): -0.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 329.3±3.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement