2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C19H23F3N2O5 — CID 155866399

About 2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155866399) has the molecular formula C19H23F3N2O5 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155866399
• Molecular Formula: C19H23F3N2O5
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.16
• IUPAC Name: 2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(CC1CC1)N1CC2(C1)OCCC2COc1cccnc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22N2O3.C2HF3O2/c20-16(8-13-3-4-13)19-11-17(12-19)14(5-7-22-17)10-21-15-2-1-6-18-9-15;3-2(4,5)1(6)7/h1-2,6,9,13-14H,3-5,7-8,10-12H2;(H,6,7)
• InChIKey: DGHCGMQHSCOGJW-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.40
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155866399) is 2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CC1CC1)N1CC2(C1)OCCC2COc1cccnc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is DGHCGMQHSCOGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3.C2HF3O2/c20-16(8-13-3-4-13)19-11-17(12-19)14(5-7-22-17)10-21-15-2-1-6-18-9-15;3-2(4,5)1(6)7/h1-2,6,9,13-14H,3-5,7-8,10-12H2;(H,6,7).

What are the key properties of 2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).