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1-Boc-3-aminopiperidine citric acid
1-Boc-3-aminopiperidine citric acid ID: CHH15532
CAS:184637-48-7
Supplier:ChemiK Co.,Ltd.

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SMILES:N1(CC(CCC1)N)C(=O)OC(C)(C)C.C(=O)(CC(O)(C(=O)O)CC(=O)O)O	
FORMULA: C16H28N2O9
MASS: 392.4015
EXACT MASS: 392.1794805
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7023     0.0000 
   C   3    1.2164     0.7023     0.0000 
   C   4    1.4046     1.2165     0.7023     0.0000 
   C   5    1.2164     1.4046     1.2164     0.7023     0.0000 
   C   6    0.7023     1.2165     1.4046     1.2164     0.7023     0.0000 
   N   7    1.8581     1.2164     0.7023     1.2165     1.8581     2.1069 
   C   8    0.7023     1.2164     1.8581     2.1069     1.8581     1.2165 
   O   9    1.2164     1.4045     2.1068     2.5321     2.4327     1.8581 
   O  10    1.2164     1.8581     2.4328     2.5321     2.1068     1.4046 
   C  11    1.8581     2.4328     3.0612     3.2183     2.8092     2.1069 
   C  12    2.1908     2.8496     3.4018     3.4212     2.8956     2.2208 
   C  13    2.5321     3.0612     3.7162     3.9102     3.5114     2.8092 
   C  14    1.7582     2.1686     2.8557     3.1616     2.8955     2.2208 
   C  15    4.2718     3.6491     3.0611     3.2182     3.9101     4.3857 
   C  16    3.7161     3.0611     2.5320     2.8091     3.5113     3.9101 
   C  17    3.0612     2.4328     1.8581     2.1069     2.8092     3.2183 
   O  18    2.4328     1.8581     1.2164     1.4046     2.1068     2.5321 
   C  19    2.8557     2.1686     1.7582     2.2208     2.8955     3.1616 
   C  20    3.4018     2.8496     2.1908     2.2208     2.8956     3.4212 
   C  21    3.1617     2.7200     2.0193     1.8319     2.4401     3.0454 
   O  22    4.2718     3.7161     3.0611     3.0611     3.7161     4.2718 
   O  23    4.9159     4.2718     3.7161     3.9101     4.6051     5.0642 
   O  24    2.2069     1.5074     1.2308     1.8318     2.4400     2.5906 
   O  25    3.4212     2.7199     2.4055     2.9122     3.5760     3.7947 
   O  26    3.6983     3.3286     2.6277     2.3083     2.8154     3.4786 
   O  27    2.4936     2.1152     1.4171     1.1341     1.7407     2.3444 

              N   7      C   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.4328     0.0000 
   O   9    2.5321     0.7022     0.0000 
   O  10    3.0612     0.7023     1.2164     0.0000 
   C  11    3.6492     1.2164     1.4045     0.7023     0.0000 
   C  12    4.0463     1.6814     2.0431     0.9931     0.7023     0.0000 
   C  13    4.2719     1.8581     1.8581     1.4046     0.7023     0.9932 
   C  14    3.3536     1.0575     0.8703     0.9931     0.7022     1.4045 
   C  15    2.4327     4.8655     4.9159     5.4850     6.0819     6.4617 
   C  16    1.8580     4.2718     4.2718     4.9159     5.4849     5.9033 
   C  17    1.2164     3.6492     3.7161     4.2719     4.8656     5.2520 
   O  18    0.7023     3.0612     3.2183     3.6492     4.2719     4.6157 
   C  19    1.0575     3.3536     3.2993     4.0223     4.5552     5.0152 
   C  20    1.6814     4.0463     4.2095     4.6157     5.2520     5.5678 
   C  21    1.7202     3.8466     4.1228     4.3444     5.0153     5.2520 
   O  22    2.5320     4.9159     5.0642     5.4849     6.1223     6.4337 
   O  23    3.0611     5.4849     5.4849     6.1223     6.6993     7.1062 
   O  24    0.6295     2.6660     2.5974     3.3444     3.8603     4.3372 
   O  25    1.7202     3.8466     3.6852     4.5368     5.0153     5.5266 
   O  26    2.4055     4.3968     4.7315     4.8383     5.5266     5.6991 
   O  27    1.3206     3.1881     3.5164     3.6589     4.3374     4.5552 

              C  13      C  14      C  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.9932     0.0000 
   C  15    6.6993     5.7629     0.0000 
   C  16    6.0819     5.1289     0.7023     0.0000 
   C  17    5.4850     4.5552     1.2163     0.7022     0.0000 
   O  18    4.9160     4.0223     1.8580     1.4045     0.7023     0.0000 
   C  19    5.1290     4.1632     1.6813     0.9931     0.7022     0.9931 
   C  20    5.9034     5.0152     1.0576     0.9931     0.7023     0.9931 
   C  21    5.6938     4.8691     1.7202     1.6813     1.2164     1.0576 
   O  22    6.7725     5.8786     0.7023     1.2164     1.4045     1.8580 
   O  23    7.2983     6.3441     0.7023     1.2164     1.8580     2.5320 
   O  24    4.4278     3.4609     2.3498     1.6814     1.2164     1.0576 
   O  25    5.5418     4.5552     1.7201     1.0575     1.2163     1.6814 
   O  26    6.2180     5.4398     2.0193     2.1908     1.8581     1.7582 
   O  27    5.0224     4.2262     2.2717     2.0431     1.4046     0.8703 

              C  19      C  20      C  21      O  22      O  23      O  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.4045     0.0000 
   C  21    1.8580     0.7023     0.0000 
   O  22    2.0431     0.8703     1.3205     0.0000 
   O  23    2.1908     1.7582     2.4054     1.2164     0.0000 
   O  24    0.7023     1.8580     2.1068     2.6209     2.8895     0.0000 
   O  25    0.7023     1.8580     2.4327     2.2717     2.0193     1.2165 
   O  26    2.5320     1.2164     0.7023     1.4171     2.6277     2.8091 
   O  27    1.8580     1.2164     0.7023     1.9863     2.9735     1.8580 

              O  25      O  26      O  27
              ---------------------------------
   O  25    0.0000 
   O  26    3.0611     0.0000 
   O  27    2.5320     1.2164     0.0000 



ATOMIC CHARGES
   N   1   -0.2445394666
   C   2    0.1156319904
   C   3    0.1117369192
   C   4    0.0225331825
   C   5    0.0231606139
   C   6    0.0968254700
   N   7   -0.1311032371
   C   8    0.4046842372
   O   9   -0.2261964657
   O  10   -0.4417877090
   C  11    0.1378299091
   C  12    0.0437415187
   C  13    0.0437415187
   C  14    0.0437415187
   C  15    0.3679567876
   C  16    0.1560365471
   C  17    0.2401876393
   O  18   -0.2129148608
   C  19    0.3927475973
   C  20    0.1560365471
   C  21    0.3679567876
   O  22   -0.2455452889
   O  23   -0.2455452889
   O  24   -0.2429129448
   O  25   -0.2429129448
   O  26   -0.2455452889
   O  27   -0.2455452889


BOND ANGLES
   2    1    8   C3  Nam   C2    119.992
   6    1    8   C3  Nam   C2    120.004
   2    1    6   C3  Nam   C3    120.004
   1    2    3  Nam   C3   C3    119.992
   2    3    4   C3   C3   C3    120.004
   2    3    7   C3   C3   N3    119.992
   4    3    7   C3   C3   N3    120.004
   3    4    5   C3   C3   C3    119.997
   4    5    6   C3   C3   C3    120.006
   1    6    5  Nam   C3   C3    119.997
   1    8    9  Nam   C2   O2    120.004
   1    8   10  Nam   C2   O3    119.992
   9    8   10   O2   C2   O3    120.004
   8   10   11   C2   O3   C3    119.992
  13   11   14   C3   C3   C3     90.011
  10   11   13   O3   C3   C3    179.974
  12   11   13   C3   C3   C3     90.000
  10   11   14   O3   C3   C3     89.996
  12   11   14   C3   C3   C3    179.974
  10   11   12   O3   C3   C3     89.993
  16   15   22   C3  Cac O.co2    119.997
  16   15   23   C3  Cac O.co2    120.006
  22   15   23 O.co2  Cac O.co2    119.997
  15   16   17  Cac   C3   C3    120.002
  16   17   18   C3   C3   O3    179.974
  16   17   19   C3   C3  Cac     90.007
  16   17   20   C3   C3   C3     90.004
  18   17   19   O3   C3  Cac     89.996
  18   17   20   O3   C3   C3     89.993
  19   17   20  Cac   C3   C3    179.974
  17   19   24   C3  Cac O.co2    120.008
  17   19   25   C3  Cac O.co2    119.988
  24   19   25 O.co2  Cac O.co2    120.004
  17   20   21   C3   C3  Cac    120.006
  20   21   26   C3  Cac O.co2    120.006
  20   21   27   C3  Cac O.co2    119.997
  26   21   27 O.co2  Cac O.co2    119.997


TORSION ANGLES
   2    1    8    9      0.026
   2    1    8   10    179.974
   6    1    8    9    179.974
   6    1    8   10      0.026
   8    1    2    3    179.974
   6    1    2    3      0.026
   1    2    3    4      0.026
   1    2    3    7    179.974
   2    3    4    5      0.026
   7    3    4    5    179.974
   3    4    5    6      0.026
   4    5    6    1      0.026
   8    1    6    5    179.974
   2    1    6    5      0.026
   1    8   10   11    179.974
   9    8   10   11      0.026
   8   10   11   13    179.974
   8   10   11   14      0.026
   8   10   11   12    179.974
  22   15   16   17      0.026
  23   15   16   17    179.974
  15   16   17   18      0.026
  15   16   17   19    179.974
  15   16   17   20      0.026
  16   17   19   24    179.974
  16   17   19   25      0.026
  18   17   19   24      0.026
  18   17   19   25    179.974
  20   17   19   24      0.026
  20   17   19   25    179.974
  16   17   20   21    179.974
  18   17   20   21      0.026
  19   17   20   21      0.026
  17   20   21   26    179.974
  17   20   21   27      0.026


CHIRAL ATOMS
  17   20   21   27      0.026