ChemSpider 2D Image | (3S,4S)-4-(4-Methoxyphenyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-pyrrolidinecarboxylic acid | C17H23NO5

(3S,4S)-4-(4-Methoxyphenyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC17H23NO5
  • Average mass321.368 Da
  • Monoisotopic mass321.157623 Da
  • ChemSpider ID21379517

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(3S,4S)-4-(4-Methoxyphenyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(3S,4S)-4-(4-Methoxyphenyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
1,3-Pyrrolidinedicarboxylic acid, 4-(4-methoxyphenyl)-, 1-(1,1-dimethylethyl) ester, (3S,4S)- [ACD/Index Name]
Acide (3S,4S)-4-(4-méthoxyphényl)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
1000415-75-7 [RN]
Trans (±) 1-[(tert-butyl)oxycarbonyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.8±28.7 °C
Index of Refraction: 1.541
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 3.82
ACD/KOC (pH 5.5): 41.39
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 267.4±3.0 cm3

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