1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate

C11H14BrNO4 — CID 46779120

IUPAC1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Br)n(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C11H14BrNO4/c1-11(2,3)17-10(15)13-6-7(5-8(13)12)9(14)16-4/h5-6H,1-4H3
InChIKeyGQRHEAQVGCTKHO-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.82
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate (PubChem CID 46779120) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
PubChem CID46779120
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Br)n(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C11H14BrNO4/c1-11(2,3)17-10(15)13-6-7(5-8(13)12)9(14)16-4/h5-6H,1-4H3
InChIKeyGQRHEAQVGCTKHO-UHFFFAOYSA-N
XLogP2.82
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 3-O-methyl 5-bromopyrrole-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

tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate
CID 67269519
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827
1-O-tert-butyl 2-O-methyl 4-ethenylpyrrole-1,2-dicarboxylate
CID 139497848
1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
CID 18526246
tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate
CID 154666786
CID 142547619
CID 142547619
tert-butyl 2,4-dihydroxypyrrole-1-carboxylate
CID 91283692
1-O-tert-butyl 4-O,5-O-dimethyl imidazole-1,4,5-tricarboxylate
CID 58928819
1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
CID 141109571
CID 167467608
CID 167467608
ditert-butyl 4-chloropyrrole-1,2-dicarboxylate
CID 133063086

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate (CID 46779120) is 1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate is COC(=O)c1cc(Br)n(C(=O)OC(C)(C)C)c1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate?
The InChIKey is GQRHEAQVGCTKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4/c1-11(2,3)17-10(15)13-6-7(5-8(13)12)9(14)16-4/h5-6H,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate has a molecular weight of 304.14 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate is sourced from PubChem (CID 46779120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).