Tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate

C₁₉H₃₂BNO₄ — CID 155894590

About Tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate

Tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate (PubChem CID 155894590) has the molecular formula C₁₉H₃₂BNO₄ and a molecular weight of 349.28 g/mol. Its IUPAC name is tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate
• PubChem CID: 155894590
• Molecular Formula: C₁₉H₃₂BNO₄
• Molecular Weight: 349.28 g/mol
• Exact Mass: 349.24
• IUPAC Name: tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC12CC=C(B1OC(C)(C)C(C)(C)O1)CC2
• InChI: InChI=1S/C19H32BNO4/c1-16(2,3)23-15(22)21-13-12-19(21)10-8-14(9-11-19)20-24-17(4,5)18(6,7)25-20/h8H,9-13H2,1-7H3
• InChIKey: LDAIUPJNQFPFSB-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.28
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate?

The IUPAC name of Tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate (CID 155894590) is tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate.

What is the SMILES notation for Tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate?

The canonical SMILES for Tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate is CC(C)(C)OC(=O)N1CCC12CC=C(B1OC(C)(C)C(C)(C)O1)CC2.

What is the InChIKey of Tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate?

The InChIKey is LDAIUPJNQFPFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BNO4/c1-16(2,3)23-15(22)21-13-12-19(21)10-8-14(9-11-19)20-24-17(4,5)18(6,7)25-20/h8H,9-13H2,1-7H3.

What are the key properties of Tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate?

Tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate has a molecular weight of 349.28 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate is sourced from PubChem (CID 155894590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155894590 — identifiers, structure, computed properties (public domain)

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