1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate

C11H14BrNO4 — CID 11722547

IUPAC1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C11H14BrNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h5-6H,1-4H3
InChIKeyBLWTUIPDLAVPHI-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.82
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate (PubChem CID 11722547) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate
PubChem CID11722547
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C11H14BrNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h5-6H,1-4H3
InChIKeyBLWTUIPDLAVPHI-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 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate (CID 11722547) is 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate is COC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate?
The InChIKey is BLWTUIPDLAVPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h5-6H,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-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 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate is sourced from PubChem (CID 11722547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).