methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C17H22FN3O5 — CID 168563981

IUPACmethyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOCCNc1c(F)cccc1NC1=C(C(=O)OC)CN(CCO)C1=O
InChIInChI=1S/C17H22FN3O5/c1-25-9-6-19-15-12(18)4-3-5-13(15)20-14-11(17(24)26-2)10-21(7-8-22)16(14)23/h3-5,19-20,22H,6-10H2,1-2H3
InChIKeyOYHPBZUUINKMBF-UHFFFAOYSA-N
MW367.38 g/mol
LogP0.56
Rot. Bonds9

About methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563981) has the molecular formula C17H22FN3O5 and a molecular weight of 367.38 g/mol. Its IUPAC name is methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563981
Molecular FormulaC17H22FN3O5
Molecular Weight367.38 g/mol
Exact Mass367.15
IUPAC Namemethyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOCCNc1c(F)cccc1NC1=C(C(=O)OC)CN(CCO)C1=O
InChIInChI=1S/C17H22FN3O5/c1-25-9-6-19-15-12(18)4-3-5-13(15)20-14-11(17(24)26-2)10-21(7-8-22)16(14)23/h3-5,19-20,22H,6-10H2,1-2H3
InChIKeyOYHPBZUUINKMBF-UHFFFAOYSA-N
XLogP0.56
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564180
3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168565710
methyl 4-(2-cyano-6-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563184
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
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-bromo-3,5-difluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562341

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563981) is methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COCCNc1c(F)cccc1NC1=C(C(=O)OC)CN(CCO)C1=O.
What is the InChIKey of methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is OYHPBZUUINKMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O5/c1-25-9-6-19-15-12(18)4-3-5-13(15)20-14-11(17(24)26-2)10-21(7-8-22)16(14)23/h3-5,19-20,22H,6-10H2,1-2H3.
What are the key properties of methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 0.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).