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

C15H22F3N3O6S — CID 155832803

IUPAC3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOC1COC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O4S.C2HF3O2/c1-15-8-12(14-10-15)21(17,18)16-5-3-13(4-6-16)7-11(19-2)9-20-13;3-2(4,5)1(6)7/h8,10-11H,3-7,9H2,1-2H3;(H,6,7)
InChIKeyOSXOOAVFUIGGFQ-UHFFFAOYSA-N
MW429.42 g/mol
LogP1.01
Rot. Bonds3

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

3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155832803) has the molecular formula C15H22F3N3O6S and a molecular weight of 429.42 g/mol. Its IUPAC name is 3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155832803
Molecular FormulaC15H22F3N3O6S
Molecular Weight429.42 g/mol
Exact Mass429.12
IUPAC Name3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOC1COC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O4S.C2HF3O2/c1-15-8-12(14-10-15)21(17,18)16-5-3-13(4-6-16)7-11(19-2)9-20-13;3-2(4,5)1(6)7/h8,10-11H,3-7,9H2,1-2H3;(H,6,7)
InChIKeyOSXOOAVFUIGGFQ-UHFFFAOYSA-N
XLogP1.01
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155832803) is 3-methoxy-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-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COC1COC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is OSXOOAVFUIGGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S.C2HF3O2/c1-15-8-12(14-10-15)21(17,18)16-5-3-13(4-6-16)7-11(19-2)9-20-13;3-2(4,5)1(6)7/h8,10-11H,3-7,9H2,1-2H3;(H,6,7).
What are the key properties of 3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 429.42 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).