ChemSpider 2D Image | Ethyl 2-{[({[(5R,7S)-3-bromoadamantan-1-yl]carbonyl}oxy)acetyl]amino}-4-cyclopropyl-3-thiophenecarboxylate | C23H28BrNO5S

Ethyl 2-{[({[(5R,7S)-3-bromoadamantan-1-yl]carbonyl}oxy)acetyl]amino}-4-cyclopropyl-3-thiophenecarboxylate

  • Molecular FormulaC23H28BrNO5S
  • Average mass510.441 Da
  • Monoisotopic mass509.087158 Da
  • ChemSpider ID1787246

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

2-{[2-({[(5R,7S)-3-Bromoadamantan-1-yl]carbonyl}oxy)acétyl]amino}-4-cyclopropyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[2-[[[(5R,7S)-3-bromotricyclo[3.3.1.13,7]dec-1-yl]carbonyl]oxy]acetyl]amino]-4-cyclopropyl-, ethyl ester [ACD/Index Name]
Ethyl 2-{[({[(5R,7S)-3-bromoadamantan-1-yl]carbonyl}oxy)acetyl]amino}-4-cyclopropyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-2-{[({[(5R,7S)-3-bromadamantan-1-yl]carbonyl}oxy)acetyl]amino}-4-cyclopropyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]

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

ZINC03277167 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 631.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.6±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 121.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9921.12
ACD/KOC (pH 5.5): 25253.88
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9920.76
ACD/KOC (pH 7.4): 25252.96
Polar Surface Area: 110 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 69.0±3.0 dyne/cm
Molar Volume: 330.3±3.0 cm3

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