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

C19H27F3N2O6S — CID 155841405

IUPAC8-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)COC(COCc1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O4S.C2HF3O2/c1-2-24(20,21)19-8-5-17(6-9-19)10-16(23-14-17)13-22-12-15-4-3-7-18-11-15;3-2(4,5)1(6)7/h3-4,7,11,16H,2,5-6,8-10,12-14H2,1H3;(H,6,7)
InChIKeyPLJZRIVHHXLYGH-UHFFFAOYSA-N
MW468.49 g/mol
LogP2.45
Rot. Bonds6

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

8-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155841405) has the molecular formula C19H27F3N2O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is 8-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155841405
Molecular FormulaC19H27F3N2O6S
Molecular Weight468.49 g/mol
Exact Mass468.15
IUPAC Name8-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)COC(COCc1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O4S.C2HF3O2/c1-2-24(20,21)19-8-5-17(6-9-19)10-16(23-14-17)13-22-12-15-4-3-7-18-11-15;3-2(4,5)1(6)7/h3-4,7,11,16H,2,5-6,8-10,12-14H2,1H3;(H,6,7)
InChIKeyPLJZRIVHHXLYGH-UHFFFAOYSA-N
XLogP2.45
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155833160
8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155840021
N-methyl-N-(pyridin-3-ylmethyl)-1-(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155867020
8-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 131653506
3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155857687
3-(pyridin-3-ylmethoxymethyl)-8-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 131651226
9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155840778
7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155826705
2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155860853
3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155852908
(3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155868446
8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155850077

Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155841405) is 8-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CC1)COC(COCc1cccnc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is PLJZRIVHHXLYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S.C2HF3O2/c1-2-24(20,21)19-8-5-17(6-9-19)10-16(23-14-17)13-22-12-15-4-3-7-18-11-15;3-2(4,5)1(6)7/h3-4,7,11,16H,2,5-6,8-10,12-14H2,1H3;(H,6,7).
What are the key properties of 8-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 468.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfonyl-3-(pyridin-3-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).