Ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate

C₁₇H₂₉N₃O₂ — CID 146626107

About Ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate

Ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 146626107) has the molecular formula C₁₇H₂₉N₃O₂ and a molecular weight of 307.44 g/mol. Its IUPAC name is ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: Ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 146626107
• Molecular Formula: C₁₇H₂₉N₃O₂
• Molecular Weight: 307.44 g/mol
• Exact Mass: 307.23
• IUPAC Name: ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: [H]/N=C(\C)C1CCN(C2CC3(CCN(C(=O)OCC)C3)C2)CC1
• InChI: InChI=1S/C17H29N3O2/c1-3-22-16(21)20-9-6-17(12-20)10-15(11-17)19-7-4-14(5-8-19)13(2)18/h14-15,18H,3-12H2,1-2H3/b18-13+
• InChIKey: OLRJVJTWIJTIOF-QGOAFFKASA-N
• XLogP: 2.75
• TPSA: 56.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.44
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of Ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate (CID 146626107) is ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for Ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for Ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate is [H]/N=C(\C)C1CCN(C2CC3(CCN(C(=O)OCC)C3)C2)CC1.

What is the InChIKey of Ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is OLRJVJTWIJTIOF-QGOAFFKASA-N. The full InChI is InChI=1S/C17H29N3O2/c1-3-22-16(21)20-9-6-17(12-20)10-15(11-17)19-7-4-14(5-8-19)13(2)18/h14-15,18H,3-12H2,1-2H3/b18-13+.

What are the key properties of Ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?

Ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 307.44 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 146626107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146626107 — identifiers, structure, computed properties (public domain)

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