(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

C22H25F3N2O6 — CID 127021945

About (2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021945) has the molecular formula C22H25F3N2O6 and a molecular weight of 470.44 g/mol. Its IUPAC name is (2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 127021945
• Molecular Formula: C22H25F3N2O6
• Molecular Weight: 470.44 g/mol
• Exact Mass: 470.17
• IUPAC Name: (2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1occc1C(=O)N1CCC[C@]2(C[C@@H](OCc3ccccn3)CO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N2O4.C2HF3O2/c1-15-18(6-10-24-15)19(23)22-9-4-7-20(14-22)11-17(13-26-20)25-12-16-5-2-3-8-21-16;3-2(4,5)1(6)7/h2-3,5-6,8,10,17H,4,7,9,11-14H2,1H3;(H,6,7)/t17-,20+;/m1./s1
• InChIKey: WQXHKRUPVZARHA-XLCHORMMSA-N
• XLogP: 3.60
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.44
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 127021945) is (2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is Cc1occc1C(=O)N1CCC[C@]2(C[C@@H](OCc3ccccn3)CO2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of (2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is WQXHKRUPVZARHA-XLCHORMMSA-N. The full InChI is InChI=1S/C20H24N2O4.C2HF3O2/c1-15-18(6-10-24-15)19(23)22-9-4-7-20(14-22)11-17(13-26-20)25-12-16-5-2-3-8-21-16;3-2(4,5)1(6)7/h2-3,5-6,8,10,17H,4,7,9,11-14H2,1H3;(H,6,7)/t17-,20+;/m1./s1.

What are the key properties of (2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?

(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).