methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C15H17FN2O4 — CID 168560918

IUPACmethyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(F)ccc2C)C(=O)N(CCO)C1
InChIInChI=1S/C15H17FN2O4/c1-9-3-4-10(16)7-12(9)17-13-11(15(21)22-2)8-18(5-6-19)14(13)20/h3-4,7,17,19H,5-6,8H2,1-2H3
InChIKeyLGHXUYAMVHNNCM-UHFFFAOYSA-N
MW308.31 g/mol
LogP0.81
Rot. Bonds5

About methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168560918) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168560918
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Namemethyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(F)ccc2C)C(=O)N(CCO)C1
InChIInChI=1S/C15H17FN2O4/c1-9-3-4-10(16)7-12(9)17-13-11(15(21)22-2)8-18(5-6-19)14(13)20/h3-4,7,17,19H,5-6,8H2,1-2H3
InChIKeyLGHXUYAMVHNNCM-UHFFFAOYSA-N
XLogP0.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-(ethylamino)-5-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562527
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 4-[5-fluoro-2-(methanesulfonamido)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561147
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 1-(2-hydroxyethyl)-4-[2-methyl-5-(methylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561117
methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565234
methyl 4-(4-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560917
methyl 4-(2-bromo-3,5-difluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562341
methyl 4-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562569
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564643

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168560918) is methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(F)ccc2C)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is LGHXUYAMVHNNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4/c1-9-3-4-10(16)7-12(9)17-13-11(15(21)22-2)8-18(5-6-19)14(13)20/h3-4,7,17,19H,5-6,8H2,1-2H3.
What are the key properties of methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 308.31 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168560918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).