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

C14H13NO6 — CID 54677884

IUPACmethyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C14H13NO6/c1-20-13(18)8-3-5-9(6-4-8)15-7-10(14(19)21-2)11(16)12(15)17/h3-6,16H,7H2,1-2H3
InChIKeyXJIKUBIRQSTTOJ-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.80
Rot. Bonds3

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

methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54677884) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54677884
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Namemethyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C14H13NO6/c1-20-13(18)8-3-5-9(6-4-8)15-7-10(14(19)21-2)11(16)12(15)17/h3-6,16H,7H2,1-2H3
InChIKeyXJIKUBIRQSTTOJ-UHFFFAOYSA-N
XLogP0.80
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 1-(4-chlorophenyl)-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxylate
CID 171716311
methyl 4-(3-acetyl-2-oxoimidazolidin-1-yl)benzoate
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methyl 4-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CID 26434696
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
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methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
CID 82041731
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 4-[10-(4-methoxycarbonylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoate
CID 2849015

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 54677884) is methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)OC)cc2)C1.
What is the InChIKey of methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is XJIKUBIRQSTTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-20-13(18)8-3-5-9(6-4-8)15-7-10(14(19)21-2)11(16)12(15)17/h3-6,16H,7H2,1-2H3.
What are the key properties of methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 291.26 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54677884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).