dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate

C20H23NO5 — CID 101336368

IUPACdimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate
SMILESCCC(=O)c1c(C(=O)OC)c(C(=O)OC)n(Cc2ccccc2)c1CC
InChIInChI=1S/C20H23NO5/c1-5-14-16(15(22)6-2)17(19(23)25-3)18(20(24)26-4)21(14)12-13-10-8-7-9-11-13/h7-11H,5-6,12H2,1-4H3
InChIKeyDBHUFINBBDSIHU-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.26
Rot. Bonds7

About dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate

dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate (PubChem CID 101336368) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate
PubChem CID101336368
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namedimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate
SMILESCCC(=O)c1c(C(=O)OC)c(C(=O)OC)n(Cc2ccccc2)c1CC
InChIInChI=1S/C20H23NO5/c1-5-14-16(15(22)6-2)17(19(23)25-3)18(20(24)26-4)21(14)12-13-10-8-7-9-11-13/h7-11H,5-6,12H2,1-4H3
InChIKeyDBHUFINBBDSIHU-UHFFFAOYSA-N
XLogP3.26
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-benzyl-5-ethyl-4-formyl-2-propan-2-ylpyrrole-3-carboxylate
CID 86653108
dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate
CID 102386187
methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate
CID 175003273
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate
CID 5347047
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879
2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate
CID 174596485
methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 102498013
dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
CID 177492677

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate (CID 101336368) is dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate is CCC(=O)c1c(C(=O)OC)c(C(=O)OC)n(Cc2ccccc2)c1CC.
What is the InChIKey of dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate?
The InChIKey is DBHUFINBBDSIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-5-14-16(15(22)6-2)17(19(23)25-3)18(20(24)26-4)21(14)12-13-10-8-7-9-11-13/h7-11H,5-6,12H2,1-4H3.
What are the key properties of dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate?
dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate is sourced from PubChem (CID 101336368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).