Tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate

C₁₂H₁₉NO₂ — CID 122163681

About Tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate

Tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate (PubChem CID 122163681) has the molecular formula C₁₂H₁₉NO₂ and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate
• PubChem CID: 122163681
• Molecular Formula: C₁₂H₁₉NO₂
• Molecular Weight: 209.29 g/mol
• Exact Mass: 209.14
• IUPAC Name: tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=CC12CCC2
• InChI: InChI=1S/C12H19NO2/c1-11(2,3)15-10(14)13-9-5-8-12(13)6-4-7-12/h5,8H,4,6-7,9H2,1-3H3
• InChIKey: WXVRXFBFOUAZMD-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	209.29
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate?

The IUPAC name of Tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate (CID 122163681) is tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate.

What is the SMILES notation for Tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate?

The canonical SMILES for Tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate is CC(C)(C)OC(=O)N1CC=CC12CCC2.

What is the InChIKey of Tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate?

The InChIKey is WXVRXFBFOUAZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-11(2,3)15-10(14)13-9-5-8-12(13)6-4-7-12/h5,8H,4,6-7,9H2,1-3H3.

What are the key properties of Tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate?

Tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 5-azaspiro[3.4]oct-7-ene-5-carboxylate is sourced from PubChem (CID 122163681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122163681 — identifiers, structure, computed properties (public domain)

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