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

C8H11NO4 — CID 54706681

IUPACethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(O)CN(C)C1=O
InChIInChI=1S/C8H11NO4/c1-3-13-8(12)6-5(10)4-9(2)7(6)11/h10H,3-4H2,1-2H3
InChIKeyOKTQOSFLDVFFOT-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.17
Rot. Bonds2

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

ethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate (PubChem CID 54706681) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate
PubChem CID54706681
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Nameethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(O)CN(C)C1=O
InChIInChI=1S/C8H11NO4/c1-3-13-8(12)6-5(10)4-9(2)7(6)11/h10H,3-4H2,1-2H3
InChIKeyOKTQOSFLDVFFOT-UHFFFAOYSA-N
XLogP-0.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.17
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 ethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate (CID 54706681) is ethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate is CCOC(=O)C1=C(O)CN(C)C1=O.
What is the InChIKey of ethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
The InChIKey is OKTQOSFLDVFFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-3-13-8(12)6-5(10)4-9(2)7(6)11/h10H,3-4H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
ethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate has a molecular weight of 185.18 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 54706681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).