1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate

C21H19NO5 — CID 102228281

IUPAC1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate
SMILESCOC(=O)c1cn(C(=O)OCc2ccccc2)c(Cc2ccccc2)c1O
InChIInChI=1S/C21H19NO5/c1-26-20(24)17-13-22(21(25)27-14-16-10-6-3-7-11-16)18(19(17)23)12-15-8-4-2-5-9-15/h2-11,13,23H,12,14H2,1H3
InChIKeyUZXUIRKJNLLGGZ-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.76
Rot. Bonds5

About 1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate (PubChem CID 102228281) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate
PubChem CID102228281
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate
SMILESCOC(=O)c1cn(C(=O)OCc2ccccc2)c(Cc2ccccc2)c1O
InChIInChI=1S/C21H19NO5/c1-26-20(24)17-13-22(21(25)27-14-16-10-6-3-7-11-16)18(19(17)23)12-15-8-4-2-5-9-15/h2-11,13,23H,12,14H2,1H3
InChIKeyUZXUIRKJNLLGGZ-UHFFFAOYSA-N
XLogP3.76
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron
CID 174723604
methyl 2-hydroxy-3-(2-phenylmethoxycarbonylphenyl)benzoate
CID 169094954
1-phenylmethoxycarbonylindole-3-carboxylate
CID 86198178
1-O-benzyl 4-O-methyl (2S)-3-hydroxy-2-methyl-5-oxo-2H-pyrrole-1,4-dicarboxylate
CID 54717758
1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 59142733
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 66621283
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 3-benzyl-2-hydroxy-5-methylbenzoate
CID 11858624
ethane;methyl 5-benzyl-3-methylimidazo[1,5-a]pyridine-6-carboxylate
CID 123618155
methyl 5-benzyl-1,2-oxazole-4-carboxylate
CID 14787243
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate (CID 102228281) is 1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate is COC(=O)c1cn(C(=O)OCc2ccccc2)c(Cc2ccccc2)c1O.
What is the InChIKey of 1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate?
The InChIKey is UZXUIRKJNLLGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-26-20(24)17-13-22(21(25)27-14-16-10-6-3-7-11-16)18(19(17)23)12-15-8-4-2-5-9-15/h2-11,13,23H,12,14H2,1H3.
What are the key properties of 1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate is sourced from PubChem (CID 102228281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).