ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

C14H19NO4 — CID 169481298

IUPACethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)C=Cc1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C14H19NO4/c1-5-18-12(16)8-7-11-9(3)13(10(4)15-11)14(17)19-6-2/h7-8,15H,5-6H2,1-4H3
InChIKeyUHSVKHCESPRSIF-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.38
Rot. Bonds5

About ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 169481298) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID169481298
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)C=Cc1[nH]c(C)c(C(=O)OCC)c1C
InChIInChI=1S/C14H19NO4/c1-5-18-12(16)8-7-11-9(3)13(10(4)15-11)14(17)19-6-2/h7-8,15H,5-6H2,1-4H3
InChIKeyUHSVKHCESPRSIF-UHFFFAOYSA-N
XLogP2.38
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27902152
4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851721
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135577008
ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 45053183
ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170890916
ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 165352912
ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 8673247
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710658

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 169481298) is ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)C=Cc1[nH]c(C)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is UHSVKHCESPRSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-5-18-12(16)8-7-11-9(3)13(10(4)15-11)14(17)19-6-2/h7-8,15H,5-6H2,1-4H3.
What are the key properties of ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 169481298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).