ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate

C20H23FN2O6 — CID 7616451

IUPACethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NCC(OC)OC)c1-c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O6/c1-5-29-20(26)15-11(2)23-17(16(15)12-6-8-13(21)9-7-12)18(24)19(25)22-10-14(27-3)28-4/h6-9,14,23H,5,10H2,1-4H3,(H,22,25)
InChIKeyBGIBKWYTKCTNQG-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.22
Rot. Bonds9

About ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7616451) has the molecular formula C20H23FN2O6 and a molecular weight of 406.41 g/mol. Its IUPAC name is ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID7616451
Molecular FormulaC20H23FN2O6
Molecular Weight406.41 g/mol
Exact Mass406.15
IUPAC Nameethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NCC(OC)OC)c1-c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O6/c1-5-29-20(26)15-11(2)23-17(16(15)12-6-8-13(21)9-7-12)18(24)19(25)22-10-14(27-3)28-4/h6-9,14,23H,5,10H2,1-4H3,(H,22,25)
InChIKeyBGIBKWYTKCTNQG-UHFFFAOYSA-N
XLogP2.22
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616425
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-(prop-2-enylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616433
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616316
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
CID 7616471
ethyl 5-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616195
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616658
ethyl 5-[2-(3-methoxypropylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616314
ethyl 5-[2-(2,3-dimethylanilino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616491
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616465
ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616372
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616418
ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616422

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 7616451) is ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NCC(OC)OC)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is BGIBKWYTKCTNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O6/c1-5-29-20(26)15-11(2)23-17(16(15)12-6-8-13(21)9-7-12)18(24)19(25)22-10-14(27-3)28-4/h6-9,14,23H,5,10H2,1-4H3,(H,22,25).
What are the key properties of ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 406.41 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).