tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate

C25H35N3O4 — CID 91260234

About tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate

tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate (PubChem CID 91260234) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate
• PubChem CID: 91260234
• Molecular Formula: C25H35N3O4
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.26
• IUPAC Name: tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate
• SMILES: C=C/N=C(/OC1CCN(C(=O)OC(C)(C)C)CC12CC2)C(C)=C(C)Oc1cccnc1C
• InChI: InChI=1S/C25H35N3O4/c1-8-26-22(17(2)19(4)30-20-10-9-14-27-18(20)3)31-21-11-15-28(16-25(21)12-13-25)23(29)32-24(5,6)7/h8-10,14,21H,1,11-13,15-16H2,2-7H3/b19-17?,26-22+
• InChIKey: QDTPGBWHWMMYPQ-LPVQJNGKSA-N
• XLogP: 5.41
• TPSA: 73.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate?

The IUPAC name of tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate (CID 91260234) is tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate.

What is the SMILES notation for tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate?

The canonical SMILES for tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate is C=C/N=C(/OC1CCN(C(=O)OC(C)(C)C)CC12CC2)C(C)=C(C)Oc1cccnc1C.

What is the InChIKey of tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate?

The InChIKey is QDTPGBWHWMMYPQ-LPVQJNGKSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-8-26-22(17(2)19(4)30-20-10-9-14-27-18(20)3)31-21-11-15-28(16-25(21)12-13-25)23(29)32-24(5,6)7/h8-10,14,21H,1,11-13,15-16H2,2-7H3/b19-17?,26-22+.

What are the key properties of tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate?

tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[N-ethenyl-C-[3-[(2-methyl-3-pyridinyl)oxy]but-2-en-2-yl]carbonimidoyl]oxy-5-azaspiro[2.5]octane-5-carboxylate is sourced from PubChem (CID 91260234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).