2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid

C10H10FNO5 — CID 121409825

IUPAC2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid
SMILESCCOC(=O)c1c(F)c(C(=O)C(=O)O)cn1C
InChIInChI=1S/C10H10FNO5/c1-3-17-10(16)7-6(11)5(4-12(7)2)8(13)9(14)15/h4H,3H2,1-2H3,(H,14,15)
InChIKeyHAFDADYDISJMLF-UHFFFAOYSA-N
MW243.19 g/mol
LogP0.61
Rot. Bonds4

About 2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid

2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid (PubChem CID 121409825) has the molecular formula C10H10FNO5 and a molecular weight of 243.19 g/mol. Its IUPAC name is 2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid
PubChem CID121409825
Molecular FormulaC10H10FNO5
Molecular Weight243.19 g/mol
Exact Mass243.05
IUPAC Name2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid
SMILESCCOC(=O)c1c(F)c(C(=O)C(=O)O)cn1C
InChIInChI=1S/C10H10FNO5/c1-3-17-10(16)7-6(11)5(4-12(7)2)8(13)9(14)15/h4H,3H2,1-2H3,(H,14,15)
InChIKeyHAFDADYDISJMLF-UHFFFAOYSA-N
XLogP0.61
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxylate
CID 142563798
ethyl 4-amino-3-hydroxy-1-methylpyrrole-2-carboxylate
CID 54696576
ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate
CID 175092780
ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate
CID 135359129
diethyl 2-amino-1-methylpyrrole-3,4-dicarboxylate
CID 578820
ethyl 4-amino-3-ethenyl-1-methylpyrrole-2-carboxylate
CID 146496132
ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate
CID 155368059
CID 174069750
CID 174069750
2-[(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-sulfinoamino]-1-hydroxycyclopentane-1-carboxylic acid
CID 175162780
ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane
CID 143040541
ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
CID 146309317
ethyl 3-ethenyl-1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 146607723

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid?
The IUPAC name of 2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid (CID 121409825) is 2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid is CCOC(=O)c1c(F)c(C(=O)C(=O)O)cn1C.
What is the InChIKey of 2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid?
The InChIKey is HAFDADYDISJMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO5/c1-3-17-10(16)7-6(11)5(4-12(7)2)8(13)9(14)15/h4H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid?
2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid has a molecular weight of 243.19 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid is sourced from PubChem (CID 121409825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).