diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate

C17H19NO6 — CID 54682554

IUPACdiethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1Cc1ccccc1
InChIInChI=1S/C17H19NO6/c1-3-23-16(21)12-14(19)15(20)13(17(22)24-4-2)18(12)10-11-8-6-5-7-9-11/h5-9,19-20H,3-4,10H2,1-2H3
InChIKeyAXYCCUUFBQELMR-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.30
Rot. Bonds6

About diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate

diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate (PubChem CID 54682554) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
PubChem CID54682554
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namediethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1Cc1ccccc1
InChIInChI=1S/C17H19NO6/c1-3-23-16(21)12-14(19)15(20)13(17(22)24-4-2)18(12)10-11-8-6-5-7-9-11/h5-9,19-20H,3-4,10H2,1-2H3
InChIKeyAXYCCUUFBQELMR-UHFFFAOYSA-N
XLogP2.30
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate
CID 10995576
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
CID 71403790
ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 43954465

Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate?
The IUPAC name of diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate (CID 54682554) is diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate.
What is the SMILES notation for diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate?
The canonical SMILES for diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate is CCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1Cc1ccccc1.
What is the InChIKey of diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate?
The InChIKey is AXYCCUUFBQELMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-3-23-16(21)12-14(19)15(20)13(17(22)24-4-2)18(12)10-11-8-6-5-7-9-11/h5-9,19-20H,3-4,10H2,1-2H3.
What are the key properties of diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate?
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate has a molecular weight of 333.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate is sourced from PubChem (CID 54682554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).