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8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H25F3N2O6S — CID 155837695

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)CC(OCc1ccccn1)CO2
InChIInChI=1S/C17H24N2O4S.C2HF3O2/c20-24(21,16-4-5-16)19-9-6-17(7-10-19)11-15(13-23-17)22-12-14-3-1-2-8-18-14;3-2(4,5)1(6)7/h1-3,8,15-16H,4-7,9-13H2;(H,6,7)
InChIKeyCIWYIEAOEBFGME-UHFFFAOYSA-N
MW466.48 g/mol
LogP2.35
Rot. Bonds5

About 8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155837695) has the molecular formula C19H25F3N2O6S and a molecular weight of 466.48 g/mol. Its IUPAC name is 8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155837695
Molecular FormulaC19H25F3N2O6S
Molecular Weight466.48 g/mol
Exact Mass466.14
IUPAC Name8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)CC(OCc1ccccn1)CO2
InChIInChI=1S/C17H24N2O4S.C2HF3O2/c20-24(21,16-4-5-16)19-9-6-17(7-10-19)11-15(13-23-17)22-12-14-3-1-2-8-18-14;3-2(4,5)1(6)7/h1-3,8,15-16H,4-7,9-13H2;(H,6,7)
InChIKeyCIWYIEAOEBFGME-UHFFFAOYSA-N
XLogP2.35
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155837695) is 8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCC2(CC1)CC(OCc1ccccn1)CO2.
What is the InChIKey of 8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is CIWYIEAOEBFGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S.C2HF3O2/c20-24(21,16-4-5-16)19-9-6-17(7-10-19)11-15(13-23-17)22-12-14-3-1-2-8-18-14;3-2(4,5)1(6)7/h1-3,8,15-16H,4-7,9-13H2;(H,6,7).
What are the key properties of 8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 466.48 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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