ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate

C12H17NO5 — CID 70534092

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)Cc1[nH]c(C)c(O)c1C(=O)OCC
InChIInChI=1S/C12H17NO5/c1-4-17-9(14)6-8-10(12(16)18-5-2)11(15)7(3)13-8/h13,15H,4-6H2,1-3H3
InChIKeyISNJSTCEWLQCMK-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.31
Rot. Bonds5

About ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate (PubChem CID 70534092) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate
PubChem CID70534092
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)Cc1[nH]c(C)c(O)c1C(=O)OCC
InChIInChI=1S/C12H17NO5/c1-4-17-9(14)6-8-10(12(16)18-5-2)11(15)7(3)13-8/h13,15H,4-6H2,1-3H3
InChIKeyISNJSTCEWLQCMK-UHFFFAOYSA-N
XLogP1.31
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-acetyl-2,4-bis(2-ethoxy-2-oxoethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 67907903
ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate
CID 70535337
ethyl 4-hydroxy-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 54694602
diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate
CID 134831153
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-ylphenyl)-1H-indole-3-carboxylate
CID 69467018
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
ethyl 4-(2-ethoxy-2-oxoethyl)-5-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 23265960
diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
CID 176550892
ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate
CID 69378945
ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170890916
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 169481298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate (CID 70534092) is ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)Cc1[nH]c(C)c(O)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is ISNJSTCEWLQCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-4-17-9(14)6-8-10(12(16)18-5-2)11(15)7(3)13-8/h13,15H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 255.27 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 70534092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).