8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C15H22F3N3O5S — CID 155839494

IUPAC8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCOCC1CCS(=O)(=O)C12CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3S.C2HF3O2/c1-15-6-11(5-14-15)7-16-9-13(10-16)12(8-19-2)3-4-20(13,17)18;3-2(4,5)1(6)7/h5-6,12H,3-4,7-10H2,1-2H3;(H,6,7)
InChIKeyAYOIWRFBACLTMR-UHFFFAOYSA-N
MW413.42 g/mol
LogP0.69
Rot. Bonds4

About 8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155839494) has the molecular formula C15H22F3N3O5S and a molecular weight of 413.42 g/mol. Its IUPAC name is 8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155839494
Molecular FormulaC15H22F3N3O5S
Molecular Weight413.42 g/mol
Exact Mass413.12
IUPAC Name8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCOCC1CCS(=O)(=O)C12CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3S.C2HF3O2/c1-15-6-11(5-14-15)7-16-9-13(10-16)12(8-19-2)3-4-20(13,17)18;3-2(4,5)1(6)7/h5-6,12H,3-4,7-10H2,1-2H3;(H,6,7)
InChIKeyAYOIWRFBACLTMR-UHFFFAOYSA-N
XLogP0.69
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155839494) is 8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is COCC1CCS(=O)(=O)C12CN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is AYOIWRFBACLTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S.C2HF3O2/c1-15-6-11(5-14-15)7-16-9-13(10-16)12(8-19-2)3-4-20(13,17)18;3-2(4,5)1(6)7/h5-6,12H,3-4,7-10H2,1-2H3;(H,6,7).
What are the key properties of 8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 413.42 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).