tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate

C23H34BrN3O5 — CID 166729398

About tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate

tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate (PubChem CID 166729398) has the molecular formula C23H34BrN3O5 and a molecular weight of 512.45 g/mol. Its IUPAC name is tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate
• PubChem CID: 166729398
• Molecular Formula: C23H34BrN3O5
• Molecular Weight: 512.45 g/mol
• Exact Mass: 511.17
• IUPAC Name: tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate
• SMILES: CCC(=O)CCCCCC(NC(=O)C1CC12CN(C(=O)OC(C)(C)C)C2)c1ncc(Br)o1
• InChI: InChI=1S/C23H34BrN3O5/c1-5-15(28)9-7-6-8-10-17(20-25-12-18(24)31-20)26-19(29)16-11-23(16)13-27(14-23)21(30)32-22(2,3)4/h12,16-17H,5-11,13-14H2,1-4H3,(H,26,29)
• InChIKey: ZGLYTAJECPBAMN-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 101.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate?

The IUPAC name of tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate (CID 166729398) is tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate is CCC(=O)CCCCCC(NC(=O)C1CC12CN(C(=O)OC(C)(C)C)C2)c1ncc(Br)o1.

What is the InChIKey of tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate?

The InChIKey is ZGLYTAJECPBAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrN3O5/c1-5-15(28)9-7-6-8-10-17(20-25-12-18(24)31-20)26-19(29)16-11-23(16)13-27(14-23)21(30)32-22(2,3)4/h12,16-17H,5-11,13-14H2,1-4H3,(H,26,29).

What are the key properties of tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate?

tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate has a molecular weight of 512.45 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]carbamoyl]-5-azaspiro[2.3]hexane-5-carboxylate is sourced from PubChem (CID 166729398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).