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

C13H12FNO3 — CID 585868

IUPACmethyl 1-(4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C13H12FNO3/c1-8-11(13(17)18-2)7-12(16)15(8)10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3
InChIKeySMCOTCXZDZNNSH-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.01
Rot. Bonds2

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

methyl 1-(4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 585868) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID585868
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Namemethyl 1-(4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C13H12FNO3/c1-8-11(13(17)18-2)7-12(16)15(8)10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3
InChIKeySMCOTCXZDZNNSH-UHFFFAOYSA-N
XLogP2.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (CID 585868) is methyl 1-(4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)C1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is SMCOTCXZDZNNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-8-11(13(17)18-2)7-12(16)15(8)10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3.
What are the key properties of methyl 1-(4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
methyl 1-(4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 249.24 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 585868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).