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

C20H27F3N2O5 — CID 155861378

About 4-methyl-1-[8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid

4-methyl-1-[8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155861378) has the molecular formula C20H27F3N2O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 4-methyl-1-[8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-methyl-1-[8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155861378
• Molecular Formula: C20H27F3N2O5
• Molecular Weight: 432.44 g/mol
• Exact Mass: 432.19
• IUPAC Name: 4-methyl-1-[8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CCC(=O)N1CC2(C1)OCCC2COc1ccccn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N2O3.C2HF3O2/c1-14(2)6-7-17(21)20-12-18(13-20)15(8-10-23-18)11-22-16-5-3-4-9-19-16;3-2(4,5)1(6)7/h3-5,9,14-15H,6-8,10-13H2,1-2H3;(H,6,7)
• InChIKey: OBIUCLGQYPYXRT-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.44
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-methyl-1-[8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid (CID 155861378) is 4-methyl-1-[8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-methyl-1-[8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-methyl-1-[8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid is CC(C)CCC(=O)N1CC2(C1)OCCC2COc1ccccn1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-methyl-1-[8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is OBIUCLGQYPYXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.C2HF3O2/c1-14(2)6-7-17(21)20-12-18(13-20)15(8-10-23-18)11-22-16-5-3-4-9-19-16;3-2(4,5)1(6)7/h3-5,9,14-15H,6-8,10-13H2,1-2H3;(H,6,7).

What are the key properties of 4-methyl-1-[8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid?

4-methyl-1-[8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).