tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C46H76B3BrN2O12 — CID 159357625

About tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159357625) has the molecular formula C46H76B3BrN2O12 and a molecular weight of 961.46 g/mol. Its IUPAC name is tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159357625
• Molecular Formula: C46H76B3BrN2O12
• Molecular Weight: 961.46 g/mol
• Exact Mass: 960.49
• IUPAC Name: tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)(C)OC(=O)C(C)(C)COc1ccc(Br)cn1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C20H32BNO5.C14H20BrNO3.C12H24B2O4/c1-17(2,3)25-16(23)18(4,5)13-24-15-11-10-14(12-22-15)21-26-19(6,7)20(8,9)27-21;1-13(2,3)19-12(17)14(4,5)9-18-11-7-6-10(15)8-16-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h10-12H,13H2,1-9H3;6-8H,9H2,1-5H3;1-8H3
• InChIKey: LICXDKYYSQYEAH-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 152.22 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.46
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159357625) is tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)(C)OC(=O)C(C)(C)COc1ccc(Br)cn1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is LICXDKYYSQYEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BNO5.C14H20BrNO3.C12H24B2O4/c1-17(2,3)25-16(23)18(4,5)13-24-15-11-10-14(12-22-15)21-26-19(6,7)20(8,9)27-21;1-13(2,3)19-12(17)14(4,5)9-18-11-7-6-10(15)8-16-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h10-12H,13H2,1-9H3;6-8H,9H2,1-5H3;1-8H3.

What are the key properties of tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 961.46 g/mol, XLogP of 8.97, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159357625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).