1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate

C₂₄H₃₂BNO₇ — CID 118990940

About 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate (PubChem CID 118990940) has the molecular formula C₂₄H₃₂BNO₇ and a molecular weight of 457.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate
• PubChem CID: 118990940
• Molecular Formula: C₂₄H₃₂BNO₇
• Molecular Weight: 457.33 g/mol
• Exact Mass: 457.23
• IUPAC Name: 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate
• SMILES: COc1ccc(COC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cn2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C24H32BNO7/c1-22(2,3)31-21(28)26-14-17(25-32-23(4,5)24(6,7)33-25)13-19(26)20(27)30-15-16-9-11-18(29-8)12-10-16/h9-14H,15H2,1-8H3
• InChIKey: WBFSAVYRBYGACL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 85.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.33
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate (CID 118990940) is 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate is COc1ccc(COC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cn2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate?

The InChIKey is WBFSAVYRBYGACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BNO7/c1-22(2,3)31-21(28)26-14-17(25-32-23(4,5)24(6,7)33-25)13-19(26)20(27)30-15-16-9-11-18(29-8)12-10-16/h9-14H,15H2,1-8H3.

What are the key properties of 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate?

1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate has a molecular weight of 457.33 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 118990940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118990940 — identifiers, structure, computed properties (public domain)

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