[2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C17H19FN2O3 — CID 2458246

IUPAC[2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N(C)C)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O3/c1-11-9-15(17(22)23-10-16(21)19(3)4)12(2)20(11)14-7-5-13(18)6-8-14/h5-9H,10H2,1-4H3
InChIKeyUBASAKWAWFZWGG-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.48
Rot. Bonds4

About [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 2458246) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID2458246
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N(C)C)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O3/c1-11-9-15(17(22)23-10-16(21)19(3)4)12(2)20(11)14-7-5-13(18)6-8-14/h5-9H,10H2,1-4H3
InChIKeyUBASAKWAWFZWGG-UHFFFAOYSA-N
XLogP2.48
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
(2-Amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2386871
[2-(4-Fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672444
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
Ethyl 4-Formyl-2,5-Dimethyl-1-Phenyl-1H-Pyrrole-3-Carboxylate
CID 2798484
methyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 2742167
ethyl 2,5-dimethyl-1-[3-(4-morpholinyl)propyl]-1H-pyrrole-3-carboxylate
CID 758243
[2-(2,6-Difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2367818
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2369167
(2-Amino-2-oxoethyl) 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2434563
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2462624

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 2458246) is [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)N(C)C)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is UBASAKWAWFZWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-11-9-15(17(22)23-10-16(21)19(3)4)12(2)20(11)14-7-5-13(18)6-8-14/h5-9H,10H2,1-4H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 318.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 2458246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).