[6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate

C22H30B2N2O10 — CID 161222298

About [6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate

[6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate (PubChem CID 161222298) has the molecular formula C22H30B2N2O10 and a molecular weight of 504.11 g/mol. Its IUPAC name is [6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate.

Molecular Properties

• Compound Name: [6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate
• PubChem CID: 161222298
• Molecular Formula: C22H30B2N2O10
• Molecular Weight: 504.11 g/mol
• Exact Mass: 504.21
• IUPAC Name: [6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate
• SMILES: COC(=O)COc1ccc(B(O)O)cn1.COC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C14H20BNO5.C8H10BNO5/c1-13(2)14(3,4)21-15(20-13)10-6-7-11(16-8-10)19-9-12(17)18-5;1-14-8(11)5-15-7-3-2-6(4-10-7)9(12)13/h6-8H,9H2,1-5H3;2-4,12-13H,5H2,1H3
• InChIKey: UXRGJSNUZWWLBI-UHFFFAOYSA-N
• XLogP: -0.75
• TPSA: 155.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.11
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate?

The IUPAC name of [6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate (CID 161222298) is [6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate.

What is the SMILES notation for [6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate?

The canonical SMILES for [6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate is COC(=O)COc1ccc(B(O)O)cn1.COC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of [6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate?

The InChIKey is UXRGJSNUZWWLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO5.C8H10BNO5/c1-13(2)14(3,4)21-15(20-13)10-6-7-11(16-8-10)19-9-12(17)18-5;1-14-8(11)5-15-7-3-2-6(4-10-7)9(12)13/h6-8H,9H2,1-5H3;2-4,12-13H,5H2,1H3.

What are the key properties of [6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate?

[6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate has a molecular weight of 504.11 g/mol, XLogP of -0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2-methoxy-2-oxoethoxy)-3-pyridinyl]boronic acid;methyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 161222298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).