ethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C15H19NO4 — CID 170472155

IUPACethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CC#Cc1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C15H19NO4/c1-5-19-13(17)9-7-8-12-10(3)14(16-11(12)4)15(18)20-6-2/h16H,5-6,9H2,1-4H3
InChIKeyOFXMTUIAFITALU-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.11
Rot. Bonds4

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

ethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 170472155) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID170472155
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CC#Cc1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C15H19NO4/c1-5-19-13(17)9-7-8-12-10(3)14(16-11(12)4)15(18)20-6-2/h16H,5-6,9H2,1-4H3
InChIKeyOFXMTUIAFITALU-UHFFFAOYSA-N
XLogP2.11
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170473946
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
CID 171535763
CID 171535763
ethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170461648
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
4-O-[2-(diethylamino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601203
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide
CID 134836459
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
diethyl octa-3,5-diynedioate
CID 87382597
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 170472155) is ethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)CC#Cc1c(C)[nH]c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is OFXMTUIAFITALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-5-19-13(17)9-7-8-12-10(3)14(16-11(12)4)15(18)20-6-2/h16H,5-6,9H2,1-4H3.
What are the key properties of ethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxy-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170472155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).