8-methylsulfonyl-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C16H21F3N2O6S — CID 118743980

IUPAC8-methylsulfonyl-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CC1)CC(Oc1ccccn1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O4S.C2HF3O2/c1-21(17,18)16-8-5-14(6-9-16)10-12(11-19-14)20-13-4-2-3-7-15-13;3-2(4,5)1(6)7/h2-4,7,12H,5-6,8-11H2,1H3;(H,6,7)
InChIKeyUULBZVAYGMUSGM-UHFFFAOYSA-N
MW426.41 g/mol
LogP1.68
Rot. Bonds3

About 8-methylsulfonyl-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-methylsulfonyl-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118743980) has the molecular formula C16H21F3N2O6S and a molecular weight of 426.41 g/mol. Its IUPAC name is 8-methylsulfonyl-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methylsulfonyl-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118743980
Molecular FormulaC16H21F3N2O6S
Molecular Weight426.41 g/mol
Exact Mass426.11
IUPAC Name8-methylsulfonyl-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC2(CC1)CC(Oc1ccccn1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O4S.C2HF3O2/c1-21(17,18)16-8-5-14(6-9-16)10-12(11-19-14)20-13-4-2-3-7-15-13;3-2(4,5)1(6)7/h2-4,7,12H,5-6,8-11H2,1H3;(H,6,7)
InChIKeyUULBZVAYGMUSGM-UHFFFAOYSA-N
XLogP1.68
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 51.68
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-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methylsulfonyl-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118743980) is 8-methylsulfonyl-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-methylsulfonyl-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methylsulfonyl-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCC2(CC1)CC(Oc1ccccn1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methylsulfonyl-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is UULBZVAYGMUSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.C2HF3O2/c1-21(17,18)16-8-5-14(6-9-16)10-12(11-19-14)20-13-4-2-3-7-15-13;3-2(4,5)1(6)7/h2-4,7,12H,5-6,8-11H2,1H3;(H,6,7).
What are the key properties of 8-methylsulfonyl-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-methylsulfonyl-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 426.41 g/mol, XLogP of 1.68, 3 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-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).