1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid

C19H24F4N2O5 — CID 155861006

About 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid

1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155861006) has the molecular formula C19H24F4N2O5 and a molecular weight of 436.40 g/mol. Its IUPAC name is 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155861006
• Molecular Formula: C19H24F4N2O5
• Molecular Weight: 436.40 g/mol
• Exact Mass: 436.16
• IUPAC Name: 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CC(=O)N1CC2(C1)OCCC2COc1ncccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23FN2O3.C2HF3O2/c1-12(2)8-15(21)20-10-17(11-20)13(5-7-23-17)9-22-16-14(18)4-3-6-19-16;3-2(4,5)1(6)7/h3-4,6,12-13H,5,7-11H2,1-2H3;(H,6,7)
• InChIKey: XIYKYJKSLULSTN-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.40
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-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid (CID 155861006) is 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid is CC(C)CC(=O)N1CC2(C1)OCCC2COc1ncccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is XIYKYJKSLULSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3.C2HF3O2/c1-12(2)8-15(21)20-10-17(11-20)13(5-7-23-17)9-22-16-14(18)4-3-6-19-16;3-2(4,5)1(6)7/h3-4,6,12-13H,5,7-11H2,1-2H3;(H,6,7).

What are the key properties of 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid?

1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 436.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).