2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C11H15NO4 — CID 740841

IUPAC2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIInChI=1S/C11H15NO4/c1-5-16-11(14)9-6(2)8(7(3)12-9)10(13)15-4/h12H,5H2,1-4H3
InChIKeyZMFJOSFCIPKJCH-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.59
Rot. Bonds3

About 2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 740841) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID740841
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIInChI=1S/C11H15NO4/c1-5-16-11(14)9-6(2)8(7(3)12-9)10(13)15-4/h12H,5H2,1-4H3
InChIKeyZMFJOSFCIPKJCH-UHFFFAOYSA-N
XLogP1.59
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 740841) is 2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is ZMFJOSFCIPKJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-5-16-11(14)9-6(2)8(7(3)12-9)10(13)15-4/h12H,5H2,1-4H3.
What are the key properties of 2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 225.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 740841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).