
 1-Benzyl-APDC

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.3319   -0.1866    3.2294 C   0  0  0  0  0
   -0.4596    0.3325    2.0295 C   0  0  0  0  0
    0.2972   -0.1348    0.8385 N   0  0  0  0  0
    1.7205   -0.0325    1.2276 C   0  0  0  0  0
    1.7936   -0.1950    2.7603 C   0  0  0  0  0
    2.5544    0.9817    3.4099 C   0  0  0  0  0
    2.8022    2.0718    2.9223 O   0  0  0  0  0
    2.9199    0.7183    4.6869 O   0  0  0  0  0
    2.4686   -1.4638    3.1449 N   0  0  0  0  0
   -0.0457   -1.5073    0.4319 C   0  0  0  0  0
   -1.4719   -1.6870   -0.0524 C   0  0  0  0  0
   -2.1249   -2.9120    0.1559 C   0  0  0  0  0
   -3.4309   -3.1092   -0.2968 C   0  0  0  0  0
   -4.0981   -2.0878   -0.9693 C   0  0  0  0  0
   -3.4549   -0.8745   -1.2037 C   0  0  0  0  0
   -2.1456   -0.6800   -0.7607 C   0  0  0  0  0
   -0.5769    1.8635    2.0481 C   0  0  0  0  0
   -0.5872    2.5652    3.0493 O   0  0  0  0  0
   -0.7488    2.4257    0.8340 O   0  0  0  0  0
    0.1812    0.4132    4.1340 H   0  0  0  0  0
   -0.0142   -1.2020    3.4637 H   0  0  0  0  0
   -1.4914   -0.0352    2.0577 H   0  0  0  0  0
    2.3479   -0.7598    0.6964 H   0  0  0  0  0
    2.0850    0.9489    0.9027 H   0  0  0  0  0
    3.3784    1.5384    4.9669 H   0  0  0  0  0
    1.8630   -2.2567    2.9449 H   0  0  0  0  0
    2.5981   -1.4475    4.1613 H   0  0  0  0  0
    0.1493   -2.2122    1.2497 H   0  0  0  0  0
    0.5992   -1.8031   -0.4061 H   0  0  0  0  0
   -1.6185   -3.7249    0.6714 H   0  0  0  0  0
   -3.9268   -4.0613   -0.1272 H   0  0  0  0  0
   -5.1161   -2.2393   -1.3176 H   0  0  0  0  0
   -3.9697   -0.0778   -1.7341 H   0  0  0  0  0
   -1.6533    0.2710   -0.9593 H   0  0  0  0  0
   -0.7856    3.3867    1.0131 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 34  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
1-Benzyl-APDC

>  <PubChem CID>
15508178

>  <Formula>
C13H16N2O4

>  <Molecular Weight>
264.281000

>  <IUPAC Name>
(2R,4R)-4-amino-1-benzylpyrrolidine-2,4-dicarboxylic acid

>  <XlogP>
-4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(N(CC1(C(=O)O)N)CC2=CC=CC=C2)C(=O)O

>  <Isomeric SMILES>
C1[C@@H](N(C[C@]1(C(=O)O)N)CC2=CC=CC=C2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C13H16N2O4/c14-13(12(18)19)6-10(11(16)17)15(8-13)7-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,16,17)(H,18,19)/t10-,13-/m1/s1

>  <InChI Key>
LYCSUAGKQMUTBR-ZWNOBZJWSA-N

