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706803-99-8 | 5(2H)-Isoxazolone, 3-methyl-4-(1-methylethyl)-2-(1-pyrrolidinylcarbonyl)-
CAS No: 706803-99-8 Catalog No: AG005GUU MDL No:
Product Description
Catalog Number:
AG005GUU
Chemical Name:
5(2H)-Isoxazolone, 3-methyl-4-(1-methylethyl)-2-(1-pyrrolidinylcarbonyl)-
CAS Number:
706803-99-8
Molecular Formula:
C12H18N2O3
Molecular Weight:
238.2829
IUPAC Name:
3-methyl-4-propan-2-yl-2-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-one
InChI:
InChI=1S/C12H18N2O3/c1-8(2)10-9(3)14(17-11(10)15)12(16)13-6-4-5-7-13/h8H,4-7H2,1-3H3
InChI Key:
YLKRKGOLKIZTSA-UHFFFAOYSA-N
SMILES:
CC(c1c(=O)on(c1C)C(=O)N1CCCC1)C
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.132g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
238.287g/mol
Monoisotopic Mass:
238.132g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Combining ligand-based pharmacophore modeling, quantitative structure-activity relationship analysis and in silico screening for the discovery of new potent hormone sensitive lipase inhibitors. | Journal of medicinal chemistry 20081023 |
| In vitro SAR of (5-(2H)-isoxazolonyl) ureas, potent inhibitors of hormone-sensitive lipase. | Bioorganic & medicinal chemistry letters 20040621 |
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