Tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

C₂₁H₂₉N₅O₅ — CID 166423353

About Tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

Tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate (PubChem CID 166423353) has the molecular formula C₂₁H₂₉N₅O₅ and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

• Compound Name: Tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• PubChem CID: 166423353
• Molecular Formula: C₂₁H₂₉N₅O₅
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.22
• IUPAC Name: tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• SMILES: C#CCCC1(CCC(=O)N2CCC3(CC2)NC(=O)N(CC(=O)OC(C)(C)C)C3=O)N=N1
• InChI: InChI=1S/C21H29N5O5/c1-5-6-8-21(23-24-21)9-7-15(27)25-12-10-20(11-13-25)17(29)26(18(30)22-20)14-16(28)31-19(2,3)4/h1H,6-14H2,2-4H3,(H,22,30)
• InChIKey: FXDJPPHCUQJKNO-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 120.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?

The IUPAC name of Tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate (CID 166423353) is tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate.

What is the SMILES notation for Tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?

The canonical SMILES for Tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate is C#CCCC1(CCC(=O)N2CCC3(CC2)NC(=O)N(CC(=O)OC(C)(C)C)C3=O)N=N1.

What is the InChIKey of Tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?

The InChIKey is FXDJPPHCUQJKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-5-6-8-21(23-24-21)9-7-15(27)25-12-10-20(11-13-25)17(29)26(18(30)22-20)14-16(28)31-19(2,3)4/h1H,6-14H2,2-4H3,(H,22,30).

What are the key properties of Tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?

Tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 431.49 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 166423353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166423353 — identifiers, structure, computed properties (public domain)

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