8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C17H23F3N2O6S — CID 118743854

IUPAC8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CC1)COC(COc1ccccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O4S.C2HF3O2/c1-22(18,19)17-8-5-15(6-9-17)10-13(21-12-15)11-20-14-4-2-3-7-16-14;3-2(4,5)1(6)7/h2-4,7,13H,5-6,8-12H2,1H3;(H,6,7)
InChIKeyQCEHXVDBPMNWCM-UHFFFAOYSA-N
MW440.44 g/mol
LogP1.92
Rot. Bonds4

About 8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118743854) has the molecular formula C17H23F3N2O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is 8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118743854
Molecular FormulaC17H23F3N2O6S
Molecular Weight440.44 g/mol
Exact Mass440.12
IUPAC Name8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CC1)COC(COc1ccccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O4S.C2HF3O2/c1-22(18,19)17-8-5-15(6-9-17)10-13(21-12-15)11-20-14-4-2-3-7-16-14;3-2(4,5)1(6)7/h2-4,7,13H,5-6,8-12H2,1H3;(H,6,7)
InChIKeyQCEHXVDBPMNWCM-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118743854) is 8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCC2(CC1)COC(COc1ccccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is QCEHXVDBPMNWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S.C2HF3O2/c1-22(18,19)17-8-5-15(6-9-17)10-13(21-12-15)11-20-14-4-2-3-7-16-14;3-2(4,5)1(6)7/h2-4,7,13H,5-6,8-12H2,1H3;(H,6,7).
What are the key properties of 8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 440.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).