1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one

C17H27NO5S — CID 58287524

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CC2CCCO2)no1
InChIInChI=1S/C17H27NO5S/c1-16(2,3)15-10-12(18-23-15)9-14(19)17(4,5)24(20,21)11-13-7-6-8-22-13/h10,13H,6-9,11H2,1-5H3
InChIKeyFUZLTNGNHFIJAN-UHFFFAOYSA-N
MW357.47 g/mol
LogP2.46
Rot. Bonds6

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one (PubChem CID 58287524) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one
PubChem CID58287524
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CC2CCCO2)no1
InChIInChI=1S/C17H27NO5S/c1-16(2,3)15-10-12(18-23-15)9-14(19)17(4,5)24(20,21)11-13-7-6-8-22-13/h10,13H,6-9,11H2,1-5H3
InChIKeyFUZLTNGNHFIJAN-UHFFFAOYSA-N
XLogP2.46
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one (CID 58287524) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one is CC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CC2CCCO2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one?
The InChIKey is FUZLTNGNHFIJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5S/c1-16(2,3)15-10-12(18-23-15)9-14(19)17(4,5)24(20,21)11-13-7-6-8-22-13/h10,13H,6-9,11H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one has a molecular weight of 357.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxolan-2-ylmethylsulfonyl)butan-2-one is sourced from PubChem (CID 58287524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).