1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid

C19H25F3N2O5 — CID 155863896

About 1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid

1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155863896) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155863896
• Molecular Formula: C19H25F3N2O5
• Molecular Weight: 418.41 g/mol
• Exact Mass: 418.17
• IUPAC Name: 1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCC(=O)N1CC2(C1)OCCC2COc1cccnc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N2O3.C2HF3O2/c1-2-3-6-16(20)19-12-17(13-19)14(7-9-22-17)11-21-15-5-4-8-18-10-15;3-2(4,5)1(6)7/h4-5,8,10,14H,2-3,6-7,9,11-13H2,1H3;(H,6,7)
• InChIKey: YIUIUGVZLIRTKD-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.41
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid (CID 155863896) is 1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid is CCCCC(=O)N1CC2(C1)OCCC2COc1cccnc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is YIUIUGVZLIRTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.C2HF3O2/c1-2-3-6-16(20)19-12-17(13-19)14(7-9-22-17)11-21-15-5-4-8-18-10-15;3-2(4,5)1(6)7/h4-5,8,10,14H,2-3,6-7,9,11-13H2,1H3;(H,6,7).

What are the key properties of 1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid?

1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 418.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).