methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C16H19FN2O5 — CID 168564180

IUPACmethyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOc1c(F)cccc1NC1=C(C(=O)OC)CN(CCO)C1=O
InChIInChI=1S/C16H19FN2O5/c1-3-24-14-11(17)5-4-6-12(14)18-13-10(16(22)23-2)9-19(7-8-20)15(13)21/h4-6,18,20H,3,7-9H2,1-2H3
InChIKeyCTPADQVYISRTIN-UHFFFAOYSA-N
MW338.34 g/mol
LogP0.90
Rot. Bonds7

About methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564180) has the molecular formula C16H19FN2O5 and a molecular weight of 338.34 g/mol. Its IUPAC name is methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564180
Molecular FormulaC16H19FN2O5
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Namemethyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOc1c(F)cccc1NC1=C(C(=O)OC)CN(CCO)C1=O
InChIInChI=1S/C16H19FN2O5/c1-3-24-14-11(17)5-4-6-12(14)18-13-10(16(22)23-2)9-19(7-8-20)15(13)21/h4-6,18,20H,3,7-9H2,1-2H3
InChIKeyCTPADQVYISRTIN-UHFFFAOYSA-N
XLogP0.90
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830
methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563981
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 4-(4-fluoro-2-methoxy-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565328
3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168565710
methyl 4-(5-ethoxycarbonyl-2-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562664
methyl 4-[3-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562445
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228
methyl 4-[2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563046
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564180) is methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCOc1c(F)cccc1NC1=C(C(=O)OC)CN(CCO)C1=O.
What is the InChIKey of methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is CTPADQVYISRTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O5/c1-3-24-14-11(17)5-4-6-12(14)18-13-10(16(22)23-2)9-19(7-8-20)15(13)21/h4-6,18,20H,3,7-9H2,1-2H3.
What are the key properties of methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 338.34 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).