[4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C23H32F3N3O5 — CID 155868641

About [4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155868641) has the molecular formula C23H32F3N3O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is [4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155868641
• Molecular Formula: C23H32F3N3O5
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.23
• IUPAC Name: [4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(N1CCCC1)N1CCC2(CC1)OCCC2CCOCc1cccnc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H31N3O3.C2HF3O2/c25-20(23-10-1-2-11-23)24-12-7-21(8-13-24)19(6-15-27-21)5-14-26-17-18-4-3-9-22-16-18;3-2(4,5)1(6)7/h3-4,9,16,19H,1-2,5-8,10-15,17H2;(H,6,7)
• InChIKey: IXSVGYRZLDRLIJ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	3.71
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 [4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155868641) is [4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1CCC2(CC1)OCCC2CCOCc1cccnc1.O=C(O)C(F)(F)F.

What is the InChIKey of [4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is IXSVGYRZLDRLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.C2HF3O2/c25-20(23-10-1-2-11-23)24-12-7-21(8-13-24)19(6-15-27-21)5-14-26-17-18-4-3-9-22-16-18;3-2(4,5)1(6)7/h3-4,9,16,19H,1-2,5-8,10-15,17H2;(H,6,7).

What are the key properties of [4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?

[4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 487.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).