8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C15H21F3N2O6S — CID 155851258

IUPAC8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCOCC1CCS(=O)(=O)C12CN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O4S.C2HF3O2/c1-10-5-12(14-19-10)6-15-8-13(9-15)11(7-18-2)3-4-20(13,16)17;3-2(4,5)1(6)7/h5,11H,3-4,6-9H2,1-2H3;(H,6,7)
InChIKeyUTJWBEWOKJLANC-UHFFFAOYSA-N
MW414.40 g/mol
LogP1.25
Rot. Bonds4

About 8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155851258) has the molecular formula C15H21F3N2O6S and a molecular weight of 414.40 g/mol. Its IUPAC name is 8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155851258
Molecular FormulaC15H21F3N2O6S
Molecular Weight414.40 g/mol
Exact Mass414.11
IUPAC Name8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCOCC1CCS(=O)(=O)C12CN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O4S.C2HF3O2/c1-10-5-12(14-19-10)6-15-8-13(9-15)11(7-18-2)3-4-20(13,16)17;3-2(4,5)1(6)7/h5,11H,3-4,6-9H2,1-2H3;(H,6,7)
InChIKeyUTJWBEWOKJLANC-UHFFFAOYSA-N
XLogP1.25
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155851258) is 8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is COCC1CCS(=O)(=O)C12CN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is UTJWBEWOKJLANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S.C2HF3O2/c1-10-5-12(14-19-10)6-15-8-13(9-15)11(7-18-2)3-4-20(13,16)17;3-2(4,5)1(6)7/h5,11H,3-4,6-9H2,1-2H3;(H,6,7).
What are the key properties of 8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 414.40 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).