Tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate

C₂₂H₂₅N₃O₅ — CID 177270275

About Tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate

Tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate (PubChem CID 177270275) has the molecular formula C₂₂H₂₅N₃O₅ and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
• PubChem CID: 177270275
• Molecular Formula: C₂₂H₂₅N₃O₅
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.18
• IUPAC Name: tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
• SMILES: C#CCCNc1cccc2c1CN(C1CCC(=O)N(C(=O)OC(C)(C)C)C1=O)C2=O
• InChI: InChI=1S/C22H25N3O5/c1-5-6-12-23-16-9-7-8-14-15(16)13-24(19(14)27)17-10-11-18(26)25(20(17)28)21(29)30-22(2,3)4/h1,7-9,17,23H,6,10-13H2,2-4H3
• InChIKey: QDQRNQMKLIACOP-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

The IUPAC name of Tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate (CID 177270275) is tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

The canonical SMILES for Tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate is C#CCCNc1cccc2c1CN(C1CCC(=O)N(C(=O)OC(C)(C)C)C1=O)C2=O.

What is the InChIKey of Tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

The InChIKey is QDQRNQMKLIACOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-5-6-12-23-16-9-7-8-14-15(16)13-24(19(14)27)17-10-11-18(26)25(20(17)28)21(29)30-22(2,3)4/h1,7-9,17,23H,6,10-13H2,2-4H3.

What are the key properties of Tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

Tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate is sourced from PubChem (CID 177270275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177270275 — identifiers, structure, computed properties (public domain)

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