1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one

C17H26F3NO5S — CID 58042586

IUPAC1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one
SMILESCOCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)no1
InChIInChI=1S/C17H26F3NO5S/c1-15(2,11-25-5)14-10-12(21-26-14)9-13(22)16(3,4)27(23,24)8-6-7-17(18,19)20/h10H,6-9,11H2,1-5H3
InChIKeyUEHGVMZQYLUJBI-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.25
Rot. Bonds10

About 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one

1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one (PubChem CID 58042586) has the molecular formula C17H26F3NO5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one.

Molecular Properties

Compound Name1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one
PubChem CID58042586
Molecular FormulaC17H26F3NO5S
Molecular Weight413.46 g/mol
Exact Mass413.15
IUPAC Name1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one
SMILESCOCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)no1
InChIInChI=1S/C17H26F3NO5S/c1-15(2,11-25-5)14-10-12(21-26-14)9-13(22)16(3,4)27(23,24)8-6-7-17(18,19)20/h10H,6-9,11H2,1-5H3
InChIKeyUEHGVMZQYLUJBI-UHFFFAOYSA-N
XLogP3.25
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one?
The IUPAC name of 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one (CID 58042586) is 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one.
What is the SMILES notation for 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one?
The canonical SMILES for 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one is COCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)no1.
What is the InChIKey of 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one?
The InChIKey is UEHGVMZQYLUJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3NO5S/c1-15(2,11-25-5)14-10-12(21-26-14)9-13(22)16(3,4)27(23,24)8-6-7-17(18,19)20/h10H,6-9,11H2,1-5H3.
What are the key properties of 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one?
1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one has a molecular weight of 413.46 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one is sourced from PubChem (CID 58042586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).