[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate

C11H13F3N2O3 — CID 55449303

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)NCC(F)(F)F)n1C
InChIInChI=1S/C11H13F3N2O3/c1-7-3-4-8(16(7)2)10(18)19-5-9(17)15-6-11(12,13)14/h3-4H,5-6H2,1-2H3,(H,15,17)
InChIKeySGARYESGMALSDD-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.17
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate (PubChem CID 55449303) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate
PubChem CID55449303
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)NCC(F)(F)F)n1C
InChIInChI=1S/C11H13F3N2O3/c1-7-3-4-8(16(7)2)10(18)19-5-9(17)15-6-11(12,13)14/h3-4H,5-6H2,1-2H3,(H,15,17)
InChIKeySGARYESGMALSDD-UHFFFAOYSA-N
XLogP1.17
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 55449158
[2-oxo-2-(propylcarbamoylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 38866405
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-hydroxybenzoate
CID 2624735
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 2578061
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
CID 2455236
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
CID 7949725
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate
CID 2542769
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-amino-5-methylthiophene-2-carboxylate
CID 61492308
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate
CID 2448929
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125830
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511770
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927108

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate (CID 55449303) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate is Cc1ccc(C(=O)OCC(=O)NCC(F)(F)F)n1C.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is SGARYESGMALSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-7-3-4-8(16(7)2)10(18)19-5-9(17)15-6-11(12,13)14/h3-4H,5-6H2,1-2H3,(H,15,17).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 278.23 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 55449303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).