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

C21H29F3N2O6 — CID 118743091

IUPAC2-ethoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCC2(CC1)COC(COCc1ccccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O4.C2HF3O2/c1-2-23-14-18(22)21-9-6-19(7-10-21)11-17(25-15-19)13-24-12-16-5-3-4-8-20-16;3-2(4,5)1(6)7/h3-5,8,17H,2,6-7,9-15H2,1H3;(H,6,7)
InChIKeyNAXMTKMBEIIHNI-UHFFFAOYSA-N
MW462.47 g/mol
LogP2.67
Rot. Bonds7

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

2-ethoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743091) has the molecular formula C21H29F3N2O6 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-ethoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118743091
Molecular FormulaC21H29F3N2O6
Molecular Weight462.47 g/mol
Exact Mass462.20
IUPAC Name2-ethoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCC2(CC1)COC(COCc1ccccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O4.C2HF3O2/c1-2-23-14-18(22)21-9-6-19(7-10-21)11-17(25-15-19)13-24-12-16-5-3-4-8-20-16;3-2(4,5)1(6)7/h3-5,8,17H,2,6-7,9-15H2,1H3;(H,6,7)
InChIKeyNAXMTKMBEIIHNI-UHFFFAOYSA-N
XLogP2.67
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118743091) is 2-ethoxy-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 2-ethoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid is CCOCC(=O)N1CCC2(CC1)COC(COCc1ccccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NAXMTKMBEIIHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4.C2HF3O2/c1-2-23-14-18(22)21-9-6-19(7-10-21)11-17(25-15-19)13-24-12-16-5-3-4-8-20-16;3-2(4,5)1(6)7/h3-5,8,17H,2,6-7,9-15H2,1H3;(H,6,7).
What are the key properties of 2-ethoxy-1-[3-(pyridin-2-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
2-ethoxy-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 462.47 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-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 118743091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).