1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid

C18H23F3N2O5 — CID 155868688

About 1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid

1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155868688) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155868688
• Molecular Formula: C18H23F3N2O5
• Molecular Weight: 404.39 g/mol
• Exact Mass: 404.16
• IUPAC Name: 1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid
• SMILES: CCCC(=O)N1CC2(CC(Oc3ccccn3)CCO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H22N2O3.C2HF3O2/c1-2-5-15(19)18-11-16(12-18)10-13(7-9-20-16)21-14-6-3-4-8-17-14;3-2(4,5)1(6)7/h3-4,6,8,13H,2,5,7,9-12H2,1H3;(H,6,7)
• InChIKey: ZYBPUBOQOBMDLJ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.39
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid (CID 155868688) is 1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid is CCCC(=O)N1CC2(CC(Oc3ccccn3)CCO2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is ZYBPUBOQOBMDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.C2HF3O2/c1-2-5-15(19)18-11-16(12-18)10-13(7-9-20-16)21-14-6-3-4-8-17-14;3-2(4,5)1(6)7/h3-4,6,8,13H,2,5,7,9-12H2,1H3;(H,6,7).

What are the key properties of 1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid?

1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).