tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate

C19H30BFN4O4 — CID 171110676

About tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 171110676) has the molecular formula C19H30BFN4O4 and a molecular weight of 408.28 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 171110676
• Molecular Formula: C19H30BFN4O4
• Molecular Weight: 408.28 g/mol
• Exact Mass: 408.23
• IUPAC Name: tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
• InChI: InChI=1S/C19H30BFN4O4/c1-17(2,3)27-16(26)24-9-13(10-24)11-25-12-14(22-23-25)8-15(21)20-28-18(4,5)19(6,7)29-20/h8,12-13H,9-11H2,1-7H3
• InChIKey: LDWNVXANETVYIY-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.28
LogP ≤ 5	3.09
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 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate (CID 171110676) is tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cn2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1.

What is the InChIKey of tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate?

The InChIKey is LDWNVXANETVYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BFN4O4/c1-17(2,3)27-16(26)24-9-13(10-24)11-25-12-14(22-23-25)8-15(21)20-28-18(4,5)19(6,7)29-20/h8,12-13H,9-11H2,1-7H3.

What are the key properties of tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 408.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 171110676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).