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

C19H25F3N2O6 — CID 155843197

IUPAC2-methoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O4.C2HF3O2/c1-21-12-16(20)19-8-2-5-17(13-19)9-15(11-23-17)22-10-14-3-6-18-7-4-14;3-2(4,5)1(6)7/h3-4,6-7,15H,2,5,8-13H2,1H3;(H,6,7)/t15-,17+;/m1./s1
InChIKeyZIMDPBQLPLQETF-KALLACGZSA-N
MW434.41 g/mol
LogP2.03
Rot. Bonds5

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

2-methoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155843197) has the molecular formula C19H25F3N2O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is 2-methoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155843197
Molecular FormulaC19H25F3N2O6
Molecular Weight434.41 g/mol
Exact Mass434.17
IUPAC Name2-methoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O4.C2HF3O2/c1-21-12-16(20)19-8-2-5-17(13-19)9-15(11-23-17)22-10-14-3-6-18-7-4-14;3-2(4,5)1(6)7/h3-4,6-7,15H,2,5,8-13H2,1H3;(H,6,7)/t15-,17+;/m1./s1
InChIKeyZIMDPBQLPLQETF-KALLACGZSA-N
XLogP2.03
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-1-[(3R,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-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
(3R,5S)-9-cyclopropylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155836170
1-[3-(2-methoxyethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155835721
(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
2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155862556
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
[(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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(3R,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-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) is 2-methoxy-1-[(3R,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-methoxy-1-[(3R,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-methoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZIMDPBQLPLQETF-KALLACGZSA-N. The full InChI is InChI=1S/C17H24N2O4.C2HF3O2/c1-21-12-16(20)19-8-2-5-17(13-19)9-15(11-23-17)22-10-14-3-6-18-7-4-14;3-2(4,5)1(6)7/h3-4,6-7,15H,2,5,8-13H2,1H3;(H,6,7)/t15-,17+;/m1./s1.
What are the key properties of 2-methoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[(3R,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 434.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(3R,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 155843197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).