(4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C21H24F3N3O6 — CID 155859696

About (4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

(4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155859696) has the molecular formula C21H24F3N3O6 and a molecular weight of 471.43 g/mol. Its IUPAC name is (4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155859696
• Molecular Formula: C21H24F3N3O6
• Molecular Weight: 471.43 g/mol
• Exact Mass: 471.16
• IUPAC Name: (4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1ncoc1C(=O)N1CC2(C1)OCCC2CCOCc1ccccn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N3O4.C2HF3O2/c1-14-17(25-13-21-14)18(23)22-11-19(12-22)15(6-9-26-19)5-8-24-10-16-4-2-3-7-20-16;3-2(4,5)1(6)7/h2-4,7,13,15H,5-6,8-12H2,1H3;(H,6,7)
• InChIKey: ZWRMGPIUUZDECV-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.43
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155859696) is (4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1ncoc1C(=O)N1CC2(C1)OCCC2CCOCc1ccccn1.O=C(O)C(F)(F)F.

What is the InChIKey of (4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is ZWRMGPIUUZDECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4.C2HF3O2/c1-14-17(25-13-21-14)18(23)22-11-19(12-22)15(6-9-26-19)5-8-24-10-16-4-2-3-7-20-16;3-2(4,5)1(6)7/h2-4,7,13,15H,5-6,8-12H2,1H3;(H,6,7).

What are the key properties of (4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

(4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 471.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyl-1,3-oxazol-5-yl)-[8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).