
 1-(4-phenethylbenzyl)azetidine-3-carboxylic acid

 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.7995   -1.3396   -0.4113 C   0  0  0  0  0
   -1.0499   -1.8222    1.0297 C   0  0  0  0  0
   -0.9185   -0.3350    1.4144 C   0  0  0  0  0
   -1.1055    0.0477   -0.0031 N   0  0  0  0  0
   -2.5135    0.3758   -0.2912 C   0  0  0  0  0
   -2.8961    1.7955    0.0825 C   0  0  0  0  0
   -4.2003    2.0757    0.5164 C   0  0  0  0  0
   -4.5991    3.3888    0.7831 C   0  0  0  0  0
   -3.7035    4.4512    0.6176 C   0  0  0  0  0
   -2.4020    4.1776    0.1821 C   0  0  0  0  0
   -2.0056    2.8650   -0.0883 C   0  0  0  0  0
   -4.1507    5.8756    0.8433 C   0  0  0  0  0
   -4.6922    6.4952   -0.4487 C   0  0  0  0  0
   -5.1468    7.9204   -0.2523 C   0  0  0  0  0
   -6.4850    8.2050    0.0501 C   0  0  0  0  0
   -6.9046    9.5248    0.2265 C   0  0  0  0  0
   -5.9905   10.5701    0.1083 C   0  0  0  0  0
   -4.6552   10.2969   -0.1822 C   0  0  0  0  0
   -4.2339    8.9781   -0.3597 C   0  0  0  0  0
   -0.0577   -2.8082    1.6614 C   0  0  0  0  0
    0.2794   -2.8854    2.8367 O   0  0  0  0  0
    0.4702   -3.6968    0.7844 O   0  0  0  0  0
    0.2363   -1.4548   -0.7550 H   0  0  0  0  0
   -1.4515   -1.7822   -1.1728 H   0  0  0  0  0
   -2.0785   -2.1877    1.1664 H   0  0  0  0  0
   -1.6641    0.0327    2.1279 H   0  0  0  0  0
    0.0718   -0.0574    1.7975 H   0  0  0  0  0
   -3.2020   -0.3289    0.1943 H   0  0  0  0  0
   -2.6827    0.2862   -1.3725 H   0  0  0  0  0
   -4.9239    1.2727    0.6368 H   0  0  0  0  0
   -5.6203    3.5780    1.1069 H   0  0  0  0  0
   -1.6890    4.9856    0.0354 H   0  0  0  0  0
   -0.9935    2.6810   -0.4437 H   0  0  0  0  0
   -3.3088    6.4642    1.2305 H   0  0  0  0  0
   -4.9153    5.8992    1.6309 H   0  0  0  0  0
   -5.5287    5.8983   -0.8358 H   0  0  0  0  0
   -3.9273    6.4694   -1.2364 H   0  0  0  0  0
   -7.2107    7.4003    0.1438 H   0  0  0  0  0
   -7.9459    9.7373    0.4536 H   0  0  0  0  0
   -6.3187   11.5974    0.2423 H   0  0  0  0  0
   -3.9417   11.1115   -0.2737 H   0  0  0  0  0
   -3.1889    8.7805   -0.5882 H   0  0  0  0  0
    1.0683   -4.2417    1.3391 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
1-(4-phenethylbenzyl)azetidine-3-carboxylic acid

>  <PubChem CID>
59451883

>  <Formula>
C19H21NO2

>  <Molecular Weight>
295.382000

>  <IUPAC Name>
1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C(CN1CC2=CC=C(C=C2)CCC3=CC=CC=C3)C(=O)O

>  <Isomeric SMILES>
C1C(CN1CC2=CC=C(C=C2)CCC3=CC=CC=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H21NO2/c21-19(22)18-13-20(14-18)12-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-11,18H,6-7,12-14H2,(H,21,22)

>  <InChI Key>
DWHWJBOQZGWGJN-UHFFFAOYSA-N

