2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate

C19H23NO5 — CID 54687247

IUPAC2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c(C(=O)OC(C)(C)C)c1O
InChIInChI=1S/C19H23NO5/c1-5-24-17(22)14-12-20(11-13-9-7-6-8-10-13)15(16(14)21)18(23)25-19(2,3)4/h6-10,12,21H,5,11H2,1-4H3
InChIKeyWZTZFCWMMJRYLL-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.37
Rot. Bonds5

About 2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate (PubChem CID 54687247) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate
PubChem CID54687247
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)c(C(=O)OC(C)(C)C)c1O
InChIInChI=1S/C19H23NO5/c1-5-24-17(22)14-12-20(11-13-9-7-6-8-10-13)15(16(14)21)18(23)25-19(2,3)4/h6-10,12,21H,5,11H2,1-4H3
InChIKeyWZTZFCWMMJRYLL-UHFFFAOYSA-N
XLogP3.37
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate (CID 54687247) is 2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate is CCOC(=O)c1cn(Cc2ccccc2)c(C(=O)OC(C)(C)C)c1O.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate?
The InChIKey is WZTZFCWMMJRYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-5-24-17(22)14-12-20(11-13-9-7-6-8-10-13)15(16(14)21)18(23)25-19(2,3)4/h6-10,12,21H,5,11H2,1-4H3.
What are the key properties of 2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate?
2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-ethyl 1-benzyl-3-hydroxypyrrole-2,4-dicarboxylate is sourced from PubChem (CID 54687247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).