1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one

C16H25FN2O4S — CID 59634243

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)N2CC[C@@H](F)C2)no1
InChIInChI=1S/C16H25FN2O4S/c1-15(2,3)14-9-12(18-23-14)8-13(20)16(4,5)24(21,22)19-7-6-11(17)10-19/h9,11H,6-8,10H2,1-5H3/t11-/m1/s1
InChIKeyJSKBLYCCJMNHRU-LLVKDONJSA-N
MW360.45 g/mol
LogP2.24
Rot. Bonds5

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one (PubChem CID 59634243) has the molecular formula C16H25FN2O4S and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one
PubChem CID59634243
Molecular FormulaC16H25FN2O4S
Molecular Weight360.45 g/mol
Exact Mass360.15
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)N2CC[C@@H](F)C2)no1
InChIInChI=1S/C16H25FN2O4S/c1-15(2,3)14-9-12(18-23-14)8-13(20)16(4,5)24(21,22)19-7-6-11(17)10-19/h9,11H,6-8,10H2,1-5H3/t11-/m1/s1
InChIKeyJSKBLYCCJMNHRU-LLVKDONJSA-N
XLogP2.24
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one (CID 59634243) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one is CC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)N2CC[C@@H](F)C2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one?
The InChIKey is JSKBLYCCJMNHRU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H25FN2O4S/c1-15(2,3)14-9-12(18-23-14)8-13(20)16(4,5)24(21,22)19-7-6-11(17)10-19/h9,11H,6-8,10H2,1-5H3/t11-/m1/s1.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one has a molecular weight of 360.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-3-methylbutan-2-one is sourced from PubChem (CID 59634243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).