methyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate

C13H12FNO4 — CID 168869832

IUPACmethyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(O)C(c2ccc(F)cc2)N(C)C1=O
InChIInChI=1S/C13H12FNO4/c1-15-10(7-3-5-8(14)6-4-7)11(16)9(12(15)17)13(18)19-2/h3-6,10,16H,1-2H3
InChIKeyYMNFVWIFSKOKDC-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.32
Rot. Bonds2

About methyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate

methyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate (PubChem CID 168869832) has the molecular formula C13H12FNO4 and a molecular weight of 265.24 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate
PubChem CID168869832
Molecular FormulaC13H12FNO4
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Namemethyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(O)C(c2ccc(F)cc2)N(C)C1=O
InChIInChI=1S/C13H12FNO4/c1-15-10(7-3-5-8(14)6-4-7)11(16)9(12(15)17)13(18)19-2/h3-6,10,16H,1-2H3
InChIKeyYMNFVWIFSKOKDC-UHFFFAOYSA-N
XLogP1.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate (CID 168869832) is methyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate is COC(=O)C1=C(O)C(c2ccc(F)cc2)N(C)C1=O.
What is the InChIKey of methyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
The InChIKey is YMNFVWIFSKOKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4/c1-15-10(7-3-5-8(14)6-4-7)11(16)9(12(15)17)13(18)19-2/h3-6,10,16H,1-2H3.
What are the key properties of methyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
methyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate has a molecular weight of 265.24 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 168869832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).