1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid

C19H25F3N2O5 — CID 118743084

IUPAC1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(CC1)COC(COCc1ccccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3.C2HF3O2/c1-14(20)19-8-5-17(6-9-19)10-16(22-13-17)12-21-11-15-4-2-3-7-18-15;3-2(4,5)1(6)7/h2-4,7,16H,5-6,8-13H2,1H3;(H,6,7)
InChIKeyXJFPEJLUTFBKHX-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.65
Rot. Bonds4

About 1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid

1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743084) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118743084
Molecular FormulaC19H25F3N2O5
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Name1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(CC1)COC(COCc1ccccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3.C2HF3O2/c1-14(20)19-8-5-17(6-9-19)10-16(22-13-17)12-21-11-15-4-2-3-7-18-15;3-2(4,5)1(6)7/h2-4,7,16H,5-6,8-13H2,1H3;(H,6,7)
InChIKeyXJFPEJLUTFBKHX-UHFFFAOYSA-N
XLogP2.65
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118743084) is 1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCC2(CC1)COC(COCc1ccccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XJFPEJLUTFBKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.C2HF3O2/c1-14(20)19-8-5-17(6-9-19)10-16(22-13-17)12-21-11-15-4-2-3-7-18-15;3-2(4,5)1(6)7/h2-4,7,16H,5-6,8-13H2,1H3;(H,6,7).
What are the key properties of 1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 418.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).