2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C18H24F3N3O5S — CID 155861587

IUPAC2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)CCC(COc2ncccn2)C12CN(CC1CCC1)C2
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c20-23(21)8-5-14(10-22-15-17-6-2-7-18-15)16(23)11-19(12-16)9-13-3-1-4-13;3-2(4,5)1(6)7/h2,6-7,13-14H,1,3-5,8-12H2;(H,6,7)
InChIKeyCDPFBWPMWWTZJN-UHFFFAOYSA-N
MW451.47 g/mol
LogP1.78
Rot. Bonds5

About 2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155861587) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155861587
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Name2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)CCC(COc2ncccn2)C12CN(CC1CCC1)C2
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c20-23(21)8-5-14(10-22-15-17-6-2-7-18-15)16(23)11-19(12-16)9-13-3-1-4-13;3-2(4,5)1(6)7/h2,6-7,13-14H,1,3-5,8-12H2;(H,6,7)
InChIKeyCDPFBWPMWWTZJN-UHFFFAOYSA-N
XLogP1.78
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155861587) is 2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S1(=O)CCC(COc2ncccn2)C12CN(CC1CCC1)C2.
What is the InChIKey of 2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is CDPFBWPMWWTZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S.C2HF3O2/c20-23(21)8-5-14(10-22-15-17-6-2-7-18-15)16(23)11-19(12-16)9-13-3-1-4-13;3-2(4,5)1(6)7/h2,6-7,13-14H,1,3-5,8-12H2;(H,6,7).
What are the key properties of 2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 451.47 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).