ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate

C13H17NO5 — CID 91480381

IUPACethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C)n1C(C=O)C(=O)OCC
InChIInChI=1S/C13H17NO5/c1-4-18-12(16)10-7-6-9(3)14(10)11(8-15)13(17)19-5-2/h6-8,11H,4-5H2,1-3H3
InChIKeyCQXUBLIRQPXYFC-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.28
Rot. Bonds6

About ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate

ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate (PubChem CID 91480381) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate
PubChem CID91480381
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Nameethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C)n1C(C=O)C(=O)OCC
InChIInChI=1S/C13H17NO5/c1-4-18-12(16)10-7-6-9(3)14(10)11(8-15)13(17)19-5-2/h6-8,11H,4-5H2,1-3H3
InChIKeyCQXUBLIRQPXYFC-UHFFFAOYSA-N
XLogP1.28
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-amino-5-formylpyrrole-2-carboxylate
CID 137367564
ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
CID 97312210
ethyl 1-formylpyrrole-2-carboxylate
CID 69374156
diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate
CID 69326532
ethyl 5-amino-1-methylpyrrole-2-carboxylate;hydrochloride
CID 131699646
ethyl 2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)-3-oxopropanoate
CID 86753033
ethyl 5-cyano-1-methylpyrrole-2-carboxylate
CID 14042113
ethyl 1-(2-ethoxycarbonylpyrrol-1-yl)oxypyrrole-2-carboxylate
CID 57142997
diethyl 1-amino-5-methylpyrrole-2,4-dicarboxylate
CID 167528912
ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]furo[3,2-b]pyrrole-5-carboxylate
CID 7436683
diethyl 1-(4-phenylphenyl)pyrrole-2,5-dicarboxylate
CID 10784928
ethyl 1-(methylamino)pyrrole-2-carboxylate
CID 90307328

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate (CID 91480381) is ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate is CCOC(=O)c1ccc(C)n1C(C=O)C(=O)OCC.
What is the InChIKey of ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate?
The InChIKey is CQXUBLIRQPXYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-4-18-12(16)10-7-6-9(3)14(10)11(8-15)13(17)19-5-2/h6-8,11H,4-5H2,1-3H3.
What are the key properties of ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate?
ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate is sourced from PubChem (CID 91480381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).