ChemSpider 2D Image | (3R,4S)-1-(tert-butoxycarbonyl)-4-(3,4-dimethoxyphenyl)-3-pyrrolidinecarboxylic acid | C18H25NO6

(3R,4S)-1-(tert-butoxycarbonyl)-4-(3,4-dimethoxyphenyl)-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC18H25NO6
  • Average mass351.394 Da
  • Monoisotopic mass351.168182 Da
  • ChemSpider ID28537215
  • defined stereocentres - 2 of 2 defined stereocentres


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

(3R,4S)-1-(tert-butoxycarbonyl)-4-(3,4-dimethoxyphenyl)-3-pyrrolidinecarboxylic acid
(3R,4S)-4-(3,4-Dimethoxyphenyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(3R,4S)-4-(3,4-Dimethoxyphenyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
1,3-Pyrrolidinedicarboxylic acid, 4-(3,4-dimethoxyphenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)- [ACD/Index Name]
Acide (3R,4S)-4-(3,4-diméthoxyphényl)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
MFCD06659313 [MDL number]
(3R,4S)-1-(tert-Butoxycarbonyl)-4-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
(3R,4S)-rel-1-(tert-butoxycarbonyl)-4-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
[959580-91-7]
1330750-33-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 491.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 251.2±28.7 °C
Index of Refraction: 1.535
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 2.62
ACD/KOC (pH 5.5): 30.71
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 291.4±3.0 cm3

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