methyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

C13H13NO4 — CID 54732347

IUPACmethyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C13H13NO4/c1-18-13(17)10-8-14(12(16)11(10)15)7-9-5-3-2-4-6-9/h2-6,15H,7-8H2,1H3
InChIKeyWUVITTIOKIBHOW-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.01
Rot. Bonds3

About methyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54732347) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54732347
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C13H13NO4/c1-18-13(17)10-8-14(12(16)11(10)15)7-9-5-3-2-4-6-9/h2-6,15H,7-8H2,1H3
InChIKeyWUVITTIOKIBHOW-UHFFFAOYSA-N
XLogP1.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 54732347) is methyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of methyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is WUVITTIOKIBHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-18-13(17)10-8-14(12(16)11(10)15)7-9-5-3-2-4-6-9/h2-6,15H,7-8H2,1H3.
What are the key properties of methyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54732347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).