3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C18H28F3N3O6S — CID 155823643

IUPAC3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(S(C)(=O)=O)CC12CCN(Cc1cc(C)on1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O4S.C2HF3O2/c1-13-8-15(17-23-13)10-18-6-4-16(5-7-18)12-19(24(3,20)21)9-14(16)11-22-2;3-2(4,5)1(6)7/h8,14H,4-7,9-12H2,1-3H3;(H,6,7)
InChIKeyCXBUJPSQCINHRX-UHFFFAOYSA-N
MW471.50 g/mol
LogP1.74
Rot. Bonds5

About 3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid

3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 155823643) has the molecular formula C18H28F3N3O6S and a molecular weight of 471.50 g/mol. Its IUPAC name is 3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID155823643
Molecular FormulaC18H28F3N3O6S
Molecular Weight471.50 g/mol
Exact Mass471.17
IUPAC Name3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(S(C)(=O)=O)CC12CCN(Cc1cc(C)on1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O4S.C2HF3O2/c1-13-8-15(17-23-13)10-18-6-4-16(5-7-18)12-19(24(3,20)21)9-14(16)11-22-2;3-2(4,5)1(6)7/h8,14H,4-7,9-12H2,1-3H3;(H,6,7)
InChIKeyCXBUJPSQCINHRX-UHFFFAOYSA-N
XLogP1.74
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 155823643) is 3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is COCC1CN(S(C)(=O)=O)CC12CCN(Cc1cc(C)on1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is CXBUJPSQCINHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S.C2HF3O2/c1-13-8-15(17-23-13)10-18-6-4-16(5-7-18)12-19(24(3,20)21)9-14(16)11-22-2;3-2(4,5)1(6)7/h8,14H,4-7,9-12H2,1-3H3;(H,6,7).
What are the key properties of 3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 471.50 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).