8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H27F3N2O6S — CID 155825651

About 8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155825651) has the molecular formula C19H27F3N2O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is 8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• PubChem CID: 155825651
• Molecular Formula: C19H27F3N2O6S
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.15
• IUPAC Name: 8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• SMILES: CCCS(=O)(=O)N1CCC2(CC1)CC(OCc1cccnc1)CO2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H26N2O4S.C2HF3O2/c1-2-10-24(20,21)19-8-5-17(6-9-19)11-16(14-23-17)22-13-15-4-3-7-18-12-15;3-2(4,5)1(6)7/h3-4,7,12,16H,2,5-6,8-11,13-14H2,1H3;(H,6,7)
• InChIKey: IGPVXSLHYFHUKF-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155825651) is 8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1CCC2(CC1)CC(OCc1cccnc1)CO2.O=C(O)C(F)(F)F.

What is the InChIKey of 8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The InChIKey is IGPVXSLHYFHUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S.C2HF3O2/c1-2-10-24(20,21)19-8-5-17(6-9-19)11-16(14-23-17)22-13-15-4-3-7-18-12-15;3-2(4,5)1(6)7/h3-4,7,12,16H,2,5-6,8-11,13-14H2,1H3;(H,6,7).

What are the key properties of 8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 468.49 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).