ChemSpider 2D Image | (2R)-3-Cyclobutyl-2-[(3S,4S)-3-({4-[ethyl(2-pyrimidinyl)amino]-1-piperidinyl}methyl)-4-(3-fluorophenyl)-1-pyrrolidinyl]propanoic acid | C29H40FN5O2

(2R)-3-Cyclobutyl-2-[(3S,4S)-3-({4-[ethyl(2-pyrimidinyl)amino]-1-piperidinyl}methyl)-4-(3-fluorophenyl)-1-pyrrolidinyl]propanoic acid

  • Molecular FormulaC29H40FN5O2
  • Average mass509.659 Da
  • Monoisotopic mass509.316589 Da
  • ChemSpider ID23213151

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-3-Cyclobutyl-2-[(3S,4S)-3-({4-[ethyl(2-pyrimidinyl)amino]-1-piperidinyl}methyl)-4-(3-fluorophenyl)-1-pyrrolidinyl]propanoic acid [ACD/IUPAC Name]
(2R)-3-Cyclobutyl-2-[(3S,4S)-3-({4-[ethyl(2-pyrimidinyl)amino]-1-piperidinyl}methyl)-4-(3-fluorphenyl)-1-pyrrolidinyl]propansäure [German] [ACD/IUPAC Name]
(2R)-3-cyclobutyl-2-[(3S,4S)-3-({4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
1-Pyrrolidineacetic acid, α-(cyclobutylmethyl)-3-[[4-(ethyl-2-pyrimidinylamino)-1-piperidinyl]methyl]-4-(3-fluorophenyl)-, (αR,3S,4S)- [ACD/Index Name]
301223-43-8 [RN]
Acide (2R)-3-cyclobutyl-2-[(3S,4S)-3-({4-[éthyl(2-pyrimidinyl)amino]-1-pipéridinyl}méthyl)-4-(3-fluorophényl)-1-pyrrolidinyl]propanoïque [French] [ACD/IUPAC Name]
(R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(ethyl-pyrimidin-2-yl-amino)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-propionic acid
CHEMBL343366
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL343366/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 655.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 350.3±34.3 °C
Index of Refraction: 1.594
Molar Refractivity: 142.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.80
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 7.62
Polar Surface Area: 73 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 419.5±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement