2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C19H23F3N2O6S — CID 155824982

About 2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155824982) has the molecular formula C19H23F3N2O6S and a molecular weight of 464.46 g/mol. Its IUPAC name is 2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155824982
• Molecular Formula: C19H23F3N2O6S
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.12
• IUPAC Name: 2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(CC1CC1)N1CC2(C1)C(COc1ccccn1)CCS2(=O)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22N2O4S.C2HF3O2/c20-16(9-13-4-5-13)19-11-17(12-19)14(6-8-24(17,21)22)10-23-15-3-1-2-7-18-15;3-2(4,5)1(6)7/h1-3,7,13-14H,4-6,8-12H2;(H,6,7)
• InChIKey: SGHJAJQTTUJAHT-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 113.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155824982) is 2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CC1CC1)N1CC2(C1)C(COc1ccccn1)CCS2(=O)=O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is SGHJAJQTTUJAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S.C2HF3O2/c20-16(9-13-4-5-13)19-11-17(12-19)14(6-8-24(17,21)22)10-23-15-3-1-2-7-18-15;3-2(4,5)1(6)7/h1-3,7,13-14H,4-6,8-12H2;(H,6,7).

What are the key properties of 2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 464.46 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).