(3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C17H23F3N2O6S — CID 155860677

IUPAC(3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC[C@]2(C[C@@H](OCc3cccnc3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O4S.C2HF3O2/c1-22(18,19)17-7-3-5-15(12-17)8-14(11-21-15)20-10-13-4-2-6-16-9-13;3-2(4,5)1(6)7/h2,4,6,9,14H,3,5,7-8,10-12H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyINWPPKGUSWOQOF-LIOBNPLQSA-N
MW440.44 g/mol
LogP1.81
Rot. Bonds4

About (3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155860677) has the molecular formula C17H23F3N2O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is (3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155860677
Molecular FormulaC17H23F3N2O6S
Molecular Weight440.44 g/mol
Exact Mass440.12
IUPAC Name(3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC[C@]2(C[C@@H](OCc3cccnc3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O4S.C2HF3O2/c1-22(18,19)17-7-3-5-15(12-17)8-14(11-21-15)20-10-13-4-2-6-16-9-13;3-2(4,5)1(6)7/h2,4,6,9,14H,3,5,7-8,10-12H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyINWPPKGUSWOQOF-LIOBNPLQSA-N
XLogP1.81
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155863457
[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830003
(3S,5S)-9-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155831618
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
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
(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
(3R,5S)-9-cyclopropylsulfonyl-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155836170
(3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155826260
2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155860853
cyclopropyl-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419741
7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155838494
(3R,5S)-7-cyclopropylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97420002

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155860677) is (3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCC[C@]2(C[C@@H](OCc3cccnc3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is INWPPKGUSWOQOF-LIOBNPLQSA-N. The full InChI is InChI=1S/C15H22N2O4S.C2HF3O2/c1-22(18,19)17-7-3-5-15(12-17)8-14(11-21-15)20-10-13-4-2-6-16-9-13;3-2(4,5)1(6)7/h2,4,6,9,14H,3,5,7-8,10-12H2,1H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of (3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 440.44 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).