ChemSpider 2D Image | Methyl 1-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-4-piperidinecarboxylate | C31H39ClN2O8

Methyl 1-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-4-piperidinecarboxylate

  • Molecular FormulaC31H39ClN2O8
  • Average mass603.103 Da
  • Monoisotopic mass602.239502 Da
  • ChemSpider ID9941886

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-{2-[(3R,5S)-7-Chloro-5-(2,3-diméthoxyphényl)-1-(3-hydroxy-2,2-diméthylpropyl)-2-oxo-1,2,3,5-tétrahydro-4,1-benzoxazépin-3-yl]acétyl}-4-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1,2,3,5-tetrahydro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-4,1-benzoxazepin-3-yl]acetyl]-, methyl ester [ACD/Index Name]
Methyl 1-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-4-piperidinecarboxylate [ACD/IUPAC Name]
Methyl-1-{[(3R,5S)-7-chlor-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-4-piperidincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 772.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 420.7±32.9 °C
Index of Refraction: 1.558
Molar Refractivity: 155.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 377.49
ACD/KOC (pH 5.5): 2433.06
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 377.49
ACD/KOC (pH 7.4): 2433.06
Polar Surface Area: 115 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 483.8±3.0 cm3

Click to predict properties on the Chemicalize site


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