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Search term: C[C@@H](C(O)=O)n1cc(nn1)[C@@H]1CCCN1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (2S)-2-{4-[(2S)-2-Pyrrolidinyl]-1H-1,2,3-triazol-1-yl}propanoic acid | C9H14N4O2

(2S)-2-{4-[(2S)-2-Pyrrolidinyl]-1H-1,2,3-triazol-1-yl}propanoic acid

  • Molecular FormulaC9H14N4O2
  • Average mass210.233 Da
  • Monoisotopic mass210.111679 Da
  • ChemSpider ID59051558

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-{4-[(2S)-2-Pyrrolidinyl]-1H-1,2,3-triazol-1-yl}propanoic acid [ACD/IUPAC Name]
(2S)-2-{4-[(2S)-2-Pyrrolidinyl]-1H-1,2,3-triazol-1-yl}propansäure [German] [ACD/IUPAC Name]
1H-1,2,3-Triazole-1-acetic acid, α-methyl-4-[(2S)-2-pyrrolidinyl]-, (αS)- [ACD/Index Name]
Acide (2S)-2-{4-[(2S)-2-pyrrolidinyl]-1H-1,2,3-triazol-1-yl}propanoïque [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 422.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 209.0±31.5 °C
Index of Refraction: 1.697
Molar Refractivity: 53.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.84
ACD/LogD (pH 5.5): -3.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 61.5±7.0 dyne/cm
Molar Volume: 139.1±7.0 cm3

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