[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate

C15H15F3N2O3 — CID 17425658

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc[nH]2)c(C)n1CC(F)(F)F
InChIInChI=1S/C15H15F3N2O3/c1-9-6-11(10(2)20(9)8-15(16,17)18)14(22)23-7-13(21)12-4-3-5-19-12/h3-6,19H,7-8H2,1-2H3
InChIKeyHTHNZMRAZQXGMU-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.04
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (PubChem CID 17425658) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
PubChem CID17425658
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc[nH]2)c(C)n1CC(F)(F)F
InChIInChI=1S/C15H15F3N2O3/c1-9-6-11(10(2)20(9)8-15(16,17)18)14(22)23-7-13(21)12-4-3-5-19-12/h3-6,19H,7-8H2,1-2H3
InChIKeyHTHNZMRAZQXGMU-UHFFFAOYSA-N
XLogP3.04
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (CID 17425658) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)c2ccc[nH]2)c(C)n1CC(F)(F)F.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The InChIKey is HTHNZMRAZQXGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-9-6-11(10(2)20(9)8-15(16,17)18)14(22)23-7-13(21)12-4-3-5-19-12/h3-6,19H,7-8H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate has a molecular weight of 328.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 17425658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).