
 3(2H)-Isoxazolone, 4-butyl-5-(4-piperidinyl)-

 36 37  0  0  0  0  0  0  0  0999 V2000
    6.6167    0.1339   -1.4409 C   0  0  0  0  0
    5.6228    0.5587   -0.3718 C   0  0  0  0  0
    5.3587    2.0644   -0.4146 C   0  0  0  0  0
    4.3868    2.4856    0.6909 C   0  0  0  0  0
    4.1302    3.9480    0.6781 C   0  0  0  0  0
    3.1270    4.6937    0.2026 C   0  0  0  0  0
    3.2584    6.0616    0.4131 O   0  0  0  0  0
    4.4477    6.1482    1.1639 N   0  0  0  0  0
    5.0448    4.9251    1.2764 C   0  0  0  0  0
    6.1283    4.6764    1.7693 O   0  0  0  0  0
    1.8881    4.2087   -0.5118 C   0  0  0  0  0
    0.5989    4.9401   -0.0943 C   0  0  0  0  0
    0.4031    6.2851   -0.7968 C   0  0  0  0  0
    0.5269    6.1722   -2.2502 N   0  0  0  0  0
    1.8386    5.6408   -2.6206 C   0  0  0  0  0
    2.0585    4.2471   -2.0382 C   0  0  0  0  0
    6.8015   -0.9431   -1.3792 H   0  0  0  0  0
    7.5738    0.6499   -1.3142 H   0  0  0  0  0
    6.2354    0.3567   -2.4425 H   0  0  0  0  0
    6.0143    0.2779    0.6128 H   0  0  0  0  0
    4.6836    0.0120   -0.5158 H   0  0  0  0  0
    4.9468    2.3344   -1.3952 H   0  0  0  0  0
    6.3073    2.6049   -0.3067 H   0  0  0  0  0
    4.7885    2.1972    1.6702 H   0  0  0  0  0
    3.4471    1.9333    0.5779 H   0  0  0  0  0
    4.8937    7.0382    1.3258 H   0  0  0  0  0
    1.7461    3.1569   -0.2305 H   0  0  0  0  0
    0.5696    5.0835    0.9928 H   0  0  0  0  0
   -0.2562    4.2964   -0.3425 H   0  0  0  0  0
   -0.5970    6.6675   -0.5621 H   0  0  0  0  0
    1.1058    7.0367   -0.4224 H   0  0  0  0  0
   -0.2007    5.5502   -2.6028 H   0  0  0  0  0
    1.8973    5.5866   -3.7134 H   0  0  0  0  0
    2.6302    6.3294   -2.3032 H   0  0  0  0  0
    1.3306    3.5584   -2.4882 H   0  0  0  0  0
    3.0492    3.8782   -2.3303 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
M  END

>  <Chemical Name>
3(2H)-Isoxazolone, 4-butyl-5-(4-piperidinyl)-

>  <PubChem CID>
10878816

>  <Formula>
C12H20N2O2

>  <Molecular Weight>
224.304000

>  <IUPAC Name>
4-butyl-5-piperidin-4-yl-1,2-oxazol-3-one

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC1=C(ONC1=O)C2CCNCC2

>  <Isomeric SMILES>
CCCCC1=C(ONC1=O)C2CCNCC2

>  <InChI Std. ID>
InChI=1S/C12H20N2O2/c1-2-3-4-10-11(16-14-12(10)15)9-5-7-13-8-6-9/h9,13H,2-8H2,1H3,(H,14,15)

>  <InChI Key>
DZSIUIWHCOIVTF-UHFFFAOYSA-N

