2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C17H23F3N2O6S — CID 155862638

About 2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155862638) has the molecular formula C17H23F3N2O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is 2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• PubChem CID: 155862638
• Molecular Formula: C17H23F3N2O6S
• Molecular Weight: 440.44 g/mol
• Exact Mass: 440.12
• IUPAC Name: 2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• SMILES: CC(C)S(=O)(=O)N1CC2(C1)OCCC2COc1cccnc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H22N2O4S.C2HF3O2/c1-12(2)22(18,19)17-10-15(11-17)13(5-7-21-15)9-20-14-4-3-6-16-8-14;3-2(4,5)1(6)7/h3-4,6,8,12-13H,5,7,9-11H2,1-2H3;(H,6,7)
• InChIKey: GMIHWNVWLZIUSR-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.44
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155862638) is 2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is CC(C)S(=O)(=O)N1CC2(C1)OCCC2COc1cccnc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The InChIKey is GMIHWNVWLZIUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S.C2HF3O2/c1-12(2)22(18,19)17-10-15(11-17)13(5-7-21-15)9-20-14-4-3-6-16-8-14;3-2(4,5)1(6)7/h3-4,6,8,12-13H,5,7,9-11H2,1-2H3;(H,6,7).

What are the key properties of 2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 440.44 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-ylsulfonyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).