tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate

C18H28BNO6 — CID 140885349

About tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate

tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate (PubChem CID 140885349) has the molecular formula C18H28BNO6 and a molecular weight of 365.24 g/mol. Its IUPAC name is tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate
• PubChem CID: 140885349
• Molecular Formula: C18H28BNO6
• Molecular Weight: 365.24 g/mol
• Exact Mass: 365.20
• IUPAC Name: tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate
• SMILES: COc1cn(CC(=O)OC(C)(C)C)c(=O)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C18H28BNO6/c1-16(2,3)24-15(22)11-20-10-13(23-8)12(9-14(20)21)19-25-17(4,5)18(6,7)26-19/h9-10H,11H2,1-8H3
• InChIKey: VDACFRZCLPHKJR-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 75.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.24
LogP ≤ 5	1.50
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-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate?

The IUPAC name of tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate (CID 140885349) is tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate.

What is the SMILES notation for tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate?

The canonical SMILES for tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate is COc1cn(CC(=O)OC(C)(C)C)c(=O)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate?

The InChIKey is VDACFRZCLPHKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO6/c1-16(2,3)24-15(22)11-20-10-13(23-8)12(9-14(20)21)19-25-17(4,5)18(6,7)26-19/h9-10H,11H2,1-8H3.

What are the key properties of tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate?

tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate has a molecular weight of 365.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-methoxy-2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]acetate is sourced from PubChem (CID 140885349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).