ChemSpider 2D Image | 2-[(2S,6S)-2,6-Dimethyl-1-piperidinyl]-2-oxoethyl (1s,3s)-3-bromo-1-adamantanecarboxylate | C20H30BrNO3

2-[(2S,6S)-2,6-Dimethyl-1-piperidinyl]-2-oxoethyl (1s,3s)-3-bromo-1-adamantanecarboxylate

  • Molecular FormulaC20H30BrNO3
  • Average mass412.361 Da
  • Monoisotopic mass411.140900 Da
  • ChemSpider ID80796719

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(1s,3s)-3-Bromo-1-adamantanecarboxylate de 2-[(2S,6S)-2,6-diméthyl-1-pipéridinyl]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[(2S,6S)-2,6-Dimethyl-1-piperidinyl]-2-oxoethyl (1s,3s)-3-bromo-1-adamantanecarboxylate [ACD/IUPAC Name]
2-[(2S,6S)-2,6-Dimethyl-1-piperidinyl]-2-oxoethyl-(1s,3s)-3-brom-1-adamantancarboxylat [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-bromo-, 2-[(2S,6S)-2,6-dimethyl-1-piperidinyl]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 501.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 256.8±25.9 °C
Index of Refraction: 1.566
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3946.91
ACD/KOC (pH 5.5): 13055.53
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3946.91
ACD/KOC (pH 7.4): 13055.53
Polar Surface Area: 47 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 304.6±3.0 cm3

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