Tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate

C₁₉H₂₂N₂O₄ — CID 126709894

About Tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate

Tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 126709894) has the molecular formula C₁₉H₂₂N₂O₄ and a molecular weight of 342.40 g/mol. Its IUPAC name is tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 126709894
• Molecular Formula: C₁₉H₂₂N₂O₄
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.16
• IUPAC Name: tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC(N3C(=O)c4ccccc4C3=O)C2)C1
• InChI: InChI=1S/C19H22N2O4/c1-18(2,3)25-17(24)20-10-19(11-20)8-12(9-19)21-15(22)13-6-4-5-7-14(13)16(21)23/h4-7,12H,8-11H2,1-3H3
• InChIKey: SEPXZCMIJFNYBX-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.40
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of Tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 126709894) is tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for Tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for Tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(N3C(=O)c4ccccc4C3=O)C2)C1.

What is the InChIKey of Tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is SEPXZCMIJFNYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-18(2,3)25-17(24)20-10-19(11-20)8-12(9-19)21-15(22)13-6-4-5-7-14(13)16(21)23/h4-7,12H,8-11H2,1-3H3.

What are the key properties of Tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate?

Tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 126709894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126709894 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.