1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

C28H32BrN3O6 — CID 160895090

About 1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 160895090) has the molecular formula C28H32BrN3O6 and a molecular weight of 586.48 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 160895090
• Molecular Formula: C28H32BrN3O6
• Molecular Weight: 586.48 g/mol
• Exact Mass: 585.15
• IUPAC Name: 1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(Br)c(C)n(C(=O)OC(C)(C)C)c1C.COC(=O)c1c(C)[nH]c(C)c1-c1ccc(C#N)cc1
• InChI: InChI=1S/C15H14N2O2.C13H18BrNO4/c1-9-13(12-6-4-11(8-16)5-7-12)14(10(2)17-9)15(18)19-3;1-7-9(11(16)18-6)10(14)8(2)15(7)12(17)19-13(3,4)5/h4-7,17H,1-3H3;1-6H3
• InChIKey: SOTQBIXDHQFWER-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 123.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.48
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 160895090) is 1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(Br)c(C)n(C(=O)OC(C)(C)C)c1C.COC(=O)c1c(C)[nH]c(C)c1-c1ccc(C#N)cc1.

What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is SOTQBIXDHQFWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2.C13H18BrNO4/c1-9-13(12-6-4-11(8-16)5-7-12)14(10(2)17-9)15(18)19-3;1-7-9(11(16)18-6)10(14)8(2)15(7)12(17)19-13(3,4)5/h4-7,17H,1-3H3;1-6H3.

What are the key properties of 1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?

1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 586.48 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 160895090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).