3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C16H24F3N3O6S — CID 155827130

IUPAC3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC1COC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O4S.C2HF3O2/c1-3-20-12-8-14(21-10-12)4-6-17(7-5-14)22(18,19)13-9-16(2)11-15-13;3-2(4,5)1(6)7/h9,11-12H,3-8,10H2,1-2H3;(H,6,7)
InChIKeyKNMAUBZBPSBOQH-UHFFFAOYSA-N
MW443.44 g/mol
LogP1.40
Rot. Bonds4

About 3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155827130) has the molecular formula C16H24F3N3O6S and a molecular weight of 443.44 g/mol. Its IUPAC name is 3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155827130
Molecular FormulaC16H24F3N3O6S
Molecular Weight443.44 g/mol
Exact Mass443.13
IUPAC Name3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC1COC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O4S.C2HF3O2/c1-3-20-12-8-14(21-10-12)4-6-17(7-5-14)22(18,19)13-9-16(2)11-15-13;3-2(4,5)1(6)7/h9,11-12H,3-8,10H2,1-2H3;(H,6,7)
InChIKeyKNMAUBZBPSBOQH-UHFFFAOYSA-N
XLogP1.40
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl (1-methyl-1H-imidazol-4-yl) sulfone
CID 91907685
4-(2-Methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
CID 91918124
(3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023637
(3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-(2-methylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023814
(3R,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023981
N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155823656
1-[(1S,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155823774
(2R,3aS,6aS)-2-methyl-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155824307
2-Methoxy-7-(1-methylimidazol-4-yl)sulfonyl-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155826915
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 155828544
7-(1-Methylimidazol-4-yl)sulfonyl-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155832785
3-Methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155832803

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155827130) is 3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCOC1COC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is KNMAUBZBPSBOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S.C2HF3O2/c1-3-20-12-8-14(21-10-12)4-6-17(7-5-14)22(18,19)13-9-16(2)11-15-13;3-2(4,5)1(6)7/h9,11-12H,3-8,10H2,1-2H3;(H,6,7).
What are the key properties of 3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 443.44 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).