ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate

C12H17NO4 — CID 2825669

IUPACethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)Cc1cc(C)[nH]c1C(=O)OCC
InChIInChI=1S/C12H17NO4/c1-4-16-10(14)7-9-6-8(3)13-11(9)12(15)17-5-2/h6,13H,4-5,7H2,1-3H3
InChIKeyWIZOCPIKLRHRGE-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.61
Rot. Bonds5

About ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 2825669) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID2825669
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)Cc1cc(C)[nH]c1C(=O)OCC
InChIInChI=1S/C12H17NO4/c1-4-16-10(14)7-9-6-8(3)13-11(9)12(15)17-5-2/h6,13H,4-5,7H2,1-3H3
InChIKeyWIZOCPIKLRHRGE-UHFFFAOYSA-N
XLogP1.61
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate (CID 2825669) is ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)Cc1cc(C)[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is WIZOCPIKLRHRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-16-10(14)7-9-6-8(3)13-11(9)12(15)17-5-2/h6,13H,4-5,7H2,1-3H3.
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate?
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2825669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).