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

C21H27F3N2O5 — CID 155862417

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

cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155862417) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155862417
• Molecular Formula: C21H27F3N2O5
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.19
• IUPAC Name: cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(C1CCC1)N1CC2(C1)OCCC2CCOCc1cccnc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N2O3.C2HF3O2/c22-18(16-4-1-5-16)21-13-19(14-21)17(7-10-24-19)6-9-23-12-15-3-2-8-20-11-15;3-2(4,5)1(6)7/h2-3,8,11,16-17H,1,4-7,9-10,12-14H2;(H,6,7)
• InChIKey: VNVXNSYLLSPKJU-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155862417) is cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CCC1)N1CC2(C1)OCCC2CCOCc1cccnc1.O=C(O)C(F)(F)F.

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

The InChIKey is VNVXNSYLLSPKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3.C2HF3O2/c22-18(16-4-1-5-16)21-13-19(14-21)17(7-10-24-19)6-9-23-12-15-3-2-8-20-11-15;3-2(4,5)1(6)7/h2-3,8,11,16-17H,1,4-7,9-10,12-14H2;(H,6,7).

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

cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).