Tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate

C₂₆H₃₆BNO₆ — CID 140844796

About Tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate

Tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate (PubChem CID 140844796) has the molecular formula C₂₆H₃₆BNO₆ and a molecular weight of 469.39 g/mol. Its IUPAC name is tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate
• PubChem CID: 140844796
• Molecular Formula: C₂₆H₃₆BNO₆
• Molecular Weight: 469.39 g/mol
• Exact Mass: 469.26
• IUPAC Name: tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate
• SMILES: COc1ncc(CCB2OC(C)(C)C(C)(C)O2)c(OCc2ccccc2)c1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H36BNO6/c1-24(2,3)32-23(29)20-21(31-17-18-12-10-9-11-13-18)19(16-28-22(20)30-8)14-15-27-33-25(4,5)26(6,7)34-27/h9-13,16H,14-15,17H2,1-8H3
• InChIKey: YFYUAAJIPFCTCF-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 76.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.39
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate?

The IUPAC name of Tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate (CID 140844796) is tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate.

What is the SMILES notation for Tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate?

The canonical SMILES for Tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate is COc1ncc(CCB2OC(C)(C)C(C)(C)O2)c(OCc2ccccc2)c1C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate?

The InChIKey is YFYUAAJIPFCTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BNO6/c1-24(2,3)32-23(29)20-21(31-17-18-12-10-9-11-13-18)19(16-28-22(20)30-8)14-15-27-33-25(4,5)26(6,7)34-27/h9-13,16H,14-15,17H2,1-8H3.

What are the key properties of Tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate?

Tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate has a molecular weight of 469.39 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate is sourced from PubChem (CID 140844796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140844796 — identifiers, structure, computed properties (public domain)

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