ChemSpider 2D Image | 1-[(3R,4R)-3-{[(2R,6S)-2,6-Dimethyl-4-morpholinyl]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]-3-(2-fluorophenyl)-1-propanone | C21H31FN2O3

1-[(3R,4R)-3-{[(2R,6S)-2,6-Dimethyl-4-morpholinyl]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]-3-(2-fluorophenyl)-1-propanone

  • Molecular FormulaC21H31FN2O3
  • Average mass378.481 Da
  • Monoisotopic mass378.231873 Da
  • ChemSpider ID29443027

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-[(3R,4R)-3-{[(2R,6S)-2,6-Dimethyl-4-morpholinyl]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]-3-(2-fluorophenyl)-1-propanone [ACD/IUPAC Name]
1-[(3R,4R)-3-{[(2R,6S)-2,6-Diméthyl-4-morpholinyl]méthyl}-4-(hydroxyméthyl)-1-pyrrolidinyl]-3-(2-fluorophényl)-1-propanone [French] [ACD/IUPAC Name]
1-[(3R,4R)-3-{[(2R,6S)-2,6-Dimethyl-4-morpholinyl]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]-3-(2-fluorphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethyl-4-morpholinyl]methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]-3-(2-fluorophenyl)- [ACD/Index Name]
{(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl}methanol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 533.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 276.5±27.3 °C
Index of Refraction: 1.526
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.44
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 10.11
ACD/KOC (pH 7.4): 153.76
Polar Surface Area: 53 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 333.2±3.0 cm3

Click to predict properties on the Chemicalize site


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