2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid

C20H27F3N2O6 — CID 155846144

IUPAC2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCC[C@]2(C[C@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O4.C2HF3O2/c1-2-22-13-17(21)20-9-3-6-18(14-20)10-16(12-24-18)23-11-15-4-7-19-8-5-15;3-2(4,5)1(6)7/h4-5,7-8,16H,2-3,6,9-14H2,1H3;(H,6,7)/t16-,18-;/m0./s1
InChIKeyLXTWFOHKQGKRFL-AKXYIILFSA-N
MW448.44 g/mol
LogP2.42
Rot. Bonds6

About 2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid

2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155846144) has the molecular formula C20H27F3N2O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155846144
Molecular FormulaC20H27F3N2O6
Molecular Weight448.44 g/mol
Exact Mass448.18
IUPAC Name2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCC[C@]2(C[C@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O4.C2HF3O2/c1-2-22-13-17(21)20-9-3-6-18(14-20)10-16(12-24-18)23-11-15-4-7-19-8-5-15;3-2(4,5)1(6)7/h4-5,7-8,16H,2-3,6,9-14H2,1H3;(H,6,7)/t16-,18-;/m0./s1
InChIKeyLXTWFOHKQGKRFL-AKXYIILFSA-N
XLogP2.42
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-methoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155843197
(3R,5S)-9-cyclopropylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155836170
(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155865414
(3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155835478
pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155827100
(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419525
1-[3-(2-methoxyethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155835721
[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone
CID 97419526
pyridin-2-yl-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155845724
pyridin-2-yl-[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693394
(3-methyl-1,2-oxazol-5-yl)-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155852925
[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831753

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155846144) is 2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid is CCOCC(=O)N1CCC[C@]2(C[C@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LXTWFOHKQGKRFL-AKXYIILFSA-N. The full InChI is InChI=1S/C18H26N2O4.C2HF3O2/c1-2-22-13-17(21)20-9-3-6-18(14-20)10-16(12-24-18)23-11-15-4-7-19-8-5-15;3-2(4,5)1(6)7/h4-5,7-8,16H,2-3,6,9-14H2,1H3;(H,6,7)/t16-,18-;/m0./s1.
What are the key properties of 2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).