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tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate ID: AN-30918
CAS:164148-92-9
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(C)(C)C)C(=O)N1CCc2c(C1)ccc(N)c2	2756371
FORMULA: C14H20N2O2
MASS: 248.3208
EXACT MASS: 248.1524779
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    1.7321     1.7320     0.0000 
   N   4    6.3149     6.0692     4.6528     0.0000 
   C   5    2.0000     2.6457     1.0000     4.4272     0.0000 
   C   6    3.0000     3.4641     1.7320     3.5302     1.0000     0.0000 
   C   7    2.6458     2.0000     1.0000     4.0693     1.7320     2.0000 
   C   8    3.6056     3.6056     2.0000     2.7151     1.7321     1.0001 
   C   9    3.4642     3.0000     1.7321     3.0692     2.0000     1.7321 
   C  10    1.0000     2.0000     2.6458     7.2812     3.0000     4.0000 
   C  11    1.0001     1.0000     1.0000     5.6380     1.7320     2.6457 
   C  12    4.6204     4.6264     3.0416     1.7701     2.6799     1.7603 
   C  13    4.3908     3.6230     2.6799     2.7151     3.0415     2.6902 
   C  14    5.3623     5.0693     3.6767     1.0000     3.5322     2.7088 
   C  15    2.0000     2.6458     3.6055     8.2556     4.0000     5.0000 
   C  16    1.4142     2.9094     3.1197     7.5832     3.1623     4.1231 
   C  17    1.4142     1.2394     2.5036     7.1083     3.1623     4.1231 
   C  18    5.2642     4.6402     3.5322     1.7702     3.6767     3.0694 
   H  19    2.1943     3.1512     1.5967     4.6086     0.6200     1.0813 
   H  20    1.4332     2.4060     1.0813     5.0464     0.6200     1.5967 
   H  21    3.5890     4.0762     2.3452     3.1638     1.5968     0.6201 
   H  22    2.9562     3.7221     2.0296     3.9544     1.0813     0.6200 
   H  23    2.4060     1.4332     1.0812     4.6561     2.0295     2.5068 
   H  24    3.1513     2.1944     1.5968     4.0065     2.3451     2.5068 
   H  25    4.8552     5.0498     3.3913     1.8858     2.8621     1.8711 
   H  26    4.5015     3.5019     2.8620     3.2148     3.3912     3.1811 
   H  27    2.0938     3.0875     3.8024     8.4084     4.0477     5.0382 
   H  28    2.6199     3.1408     4.2100     8.8625     4.6200     5.6199 
   H  29    1.9037     1.7777     3.1229     7.7251     3.7556     4.7269 
   H  30    1.9037     1.0063     2.6112     7.0703     3.4094     4.3156 
   H  31    1.0698     0.8248     1.8847     6.4920     2.5815     3.5248 
   H  32    1.0697     2.7584     2.6488     7.0087     2.5815     3.5247 
   H  33    1.9038     3.4981     3.5257     7.8289     3.4095     4.3156 
   H  34    1.9037     3.1763     3.6354     8.1642     3.7556     4.7269 
   H  35    2.0938     2.2884     3.5086     8.1471     4.0477     5.0383 
   H  36    5.8094     5.0700     4.0814     1.8859     4.2806     3.6893 
   H  37    6.7764     6.4048     5.0820     0.6201     4.9390     4.0782 
   H  38    6.4903     6.3989     4.8891     0.6200     4.5403     3.5861 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0001     1.0000     0.0000 
   C  10    3.4641     4.5826     4.3590     0.0000 
   C  11    1.7320     3.0000     2.6458     1.7321     0.0000 
   C  12    2.6903     1.0416     1.7761     5.6064     4.0415     0.0000 
   C  13    1.7603     1.7760     1.0416     5.2242     3.4922     2.0693 
   C  14    3.0694     1.8001     2.0693     6.3160     4.6536     1.0417 
   C  15    4.3589     5.5678     5.2915     1.0000     2.6458     6.5965 
   C  16    4.0576     4.8716     4.8441     1.0001     2.3942     5.8422 
   C  17    3.0880     4.5020     4.0665     1.0000     1.5060     5.5436 
   C  18    2.7088     2.0693     1.8001     6.1489     4.4241     1.8002 
   H  19    2.3451     2.0296     2.5069     3.1671     2.1828     2.8385 
   H  20    2.0296     2.3452     2.5069     2.4267     1.4156     3.2997 
   H  21    2.5069     1.0813     2.0296     4.5876     3.2657     1.4308 
   H  22    2.5069     1.5968     2.3452     3.9400     2.8114     2.2029 
   H  23    0.6199     2.3451     1.5968     3.1022     1.4155     3.3102 
   H  24    0.6200     2.0295     1.0812     3.8918     2.1829     2.8551 
   H  25    3.1812     1.4559     2.3300     5.8535     4.3808     0.6200 
   H  26    1.8710     2.3299     1.4558     5.2578     3.5457     2.6893 
   H  27    4.6402     5.6972     5.5256     1.1766     2.9083     6.7046 
   H  28    4.9339     6.1810     5.8809     1.6199     3.2380     7.2118 
   H  29    3.6932     5.1218     4.6777     1.1766     2.1242     6.1633 
   H  30    3.0021     4.5627     4.0016     1.6199     1.6788     5.5948 
   H  31    2.4900     3.8823     3.4584     1.1766     0.8901     4.9238 
   H  32    3.6233     4.3054     4.3461     1.1767     2.0631     5.2577 
   H  33    4.4985     5.1411     5.2189     1.6200     2.9036     6.0671 
   H  34    4.5352     5.4495     5.3674     1.1766     2.8243     6.4332 
   H  35    4.1517     5.5055     5.1222     1.1766     2.5121     6.5456 
   H  36    3.2062     2.6893     2.3593     6.6680     4.9366     2.3594 
   H  37    4.4155     3.2095     3.4254     7.7254     6.0489     2.3302 
   H  38    4.4088     2.8972     3.4179     7.4752     5.8870     1.8699 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.8001     0.0000 
   C  15    6.1079     7.2822     0.0000 
   C  16    5.7945     6.6624     1.4143     0.0000 
   C  17    4.7967     6.1152     1.4142     2.0000     0.0000 
   C  18    1.0416     1.0416     7.0644     6.6415     5.7887     0.0000 
   H  19    3.5408     3.7861     4.1527     3.1319     3.5002     4.0731 
   H  20    3.5372     4.1447     3.4240     2.5426     2.7043     4.2422 
   H  21    2.8551     2.4601     5.5867     4.6499     4.7403     3.0207 
   H  22    3.3102     3.2097     4.9303     3.9118     4.2124     3.6572 
   H  23    2.2029     3.6571     3.9317     3.8094     2.5952     3.2097 
   H  24    1.4308     3.0207     4.7288     4.5641     3.3854     2.4601 
   H  25    2.6893     1.4560     6.8523     5.9902     5.8860     2.3594 
   H  26    0.6200     2.3593     6.0849     5.9157     4.7216     1.4559 
   H  27    6.4005     7.4553     0.6201     1.0698     1.9038     7.3196 
   H  28    6.6722     7.8854     0.6200     1.9038     1.9037     7.6426 
   H  29    5.3834     6.7310     1.0698     2.0940     0.6200     6.3854 
   H  30    4.6213     6.0706     1.9037     2.6200     0.6200     5.6433 
   H  31    4.2194     5.5003     1.9038     2.0940     0.6201     5.1973 
   H  32    5.3265     6.1029     1.9039     0.6201     2.0939     6.1329 
   H  33    6.2030     6.9412     1.9038     0.6200     2.6200     7.0014 
   H  34    6.2888     7.2317     1.0698     0.6200     2.0939     7.1675 
   H  35    5.8664     7.1587     0.6200     1.9038     1.0697     6.8559 
   H  36    1.4558     1.4558     7.5614     7.1999     6.2518     0.6200 
   H  37    2.8972     1.4157     8.6859     8.0773     7.4915     1.8698 
   H  38    3.2095     1.4158     8.4636     7.7000     7.3801     2.3302 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    1.5279     2.1653     0.0000 
   H  22    0.7848     1.5278     0.7971     0.0000 
   H  23    2.6463     2.1562     3.0557     2.9499     0.0000 
   H  24    2.9532     2.6464     2.9499     3.0557     0.7971     0.0000 
   H  25    2.8881     3.4673     1.3661     2.1588     3.7977     3.4100 
   H  26    3.9378     3.8235     3.4100     3.7977     2.1588     1.3661 
   H  27    4.1076     3.4416     5.5975     4.8923     4.2724     5.0646 
   H  28    4.7669     4.0429     6.2063     5.5461     4.4810     5.2763 
   H  29    4.0607     3.2703     5.3420     4.7912     3.1807     3.9621 
   H  30    3.8252     3.0332     4.9353     4.4862     2.4390     3.1906 
   H  31    2.9634     2.1679     4.1439     3.6472     2.0302     2.8269 
   H  32    2.5178     1.9625     4.0402     3.2954     3.4494     4.1667 
   H  33    3.2675     2.7975     4.7941     4.0211     4.3066     5.0359 
   H  34    3.7479     3.1379     5.2620     4.5291     4.2301     5.0069 
   H  35    4.2880     3.5172     5.6443     5.0447     3.6649     4.4543 
   H  36    4.6890     4.8362     3.6310     4.2765     3.6571     2.8758 
   H  37    5.1594     5.5543     3.7473     4.5308     4.9753     4.2741 
   H  38    4.6400     5.1586     3.1338     3.9299     5.0144     4.4182 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.3093     0.0000 
   H  27    6.9081     6.4302     0.0000 
   H  28    7.4717     6.6216     0.8769     0.0000 
   H  29    6.5021     5.2796     1.6640     1.4142     0.0000 
   H  30    5.9904     4.4700     2.4531     2.2910     0.8768     0.0000 
   H  31    5.2707     4.1811     2.2911     2.4531     1.2400     0.8768 
   H  32    5.3868     5.4939     1.6640     2.4531     2.3533     2.6924 
   H  33    6.1555     6.3685     1.4142     2.2910     2.6924     3.2400 
   H  34    6.5965     6.3699     0.5374     1.4143     2.0000     2.6923 
   H  35    6.8523     5.7855     1.2400     0.8768     0.5374     1.4142 
   H  36    2.8788     1.6658     7.8430     8.1277     6.8360     6.0627 
   H  37    2.4985     3.3139     8.8688     9.2855     8.1030     7.4108 
   H  38    1.7750     3.7460     8.5739     9.0777     7.9999     7.3888 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.0000     0.0000 
   H  33    2.6924     0.8769     0.0000 
   H  34    2.3533     1.2400     0.8768     0.0000 
   H  35    1.6640     2.2911     2.4531     1.6640     0.0000 
   H  36    5.6752     6.7053     7.5774     7.7126     7.3216     0.0000 
   H  37    6.8814     7.5148     8.3483     8.6475     8.5441     1.7750 
   H  38    6.7603     7.1082     7.9000     8.2959     8.3977     2.4985 

              H  37      H  38
              ----------------------
   H  37    0.0000 
   H  38    1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.4445248514
   O   2   -0.2262269036
   N   3   -0.2627836148
   N   4   -0.3579519110
   C   5    0.0221467111
   C   6   -0.0113338195
   C   7    0.0431007607
   C   8   -0.0394693520
   C   9   -0.0266651878
   C  10    0.1067900105
   C  11    0.4036603688
   C  12   -0.0375099612
   C  13   -0.0550746103
   C  14    0.0248156504
   C  15   -0.0253133078
   C  16   -0.0253133078
   C  17   -0.0253133078
   C  18   -0.0407260332
   H  19    0.0468774387
   H  20    0.0468774387
   H  21    0.0328490463
   H  22    0.0328490463
   H  23    0.0514887610
   H  24    0.0514887610
   H  25    0.0638700616
   H  26    0.0621444223
   H  27    0.0267782877
   H  28    0.0267782877
   H  29    0.0267782877
   H  30    0.0267782877
   H  31    0.0267782877
   H  32    0.0267782877
   H  33    0.0267782877
   H  34    0.0267782877
   H  35    0.0267782877
   H  36    0.0635974917
   H  37    0.1423228050
   H  38    0.1423228050


BOND ANGLES
  10    1   11   C3   O3   C2    120.001
   5    3    7   C3  Nam   C3    120.001
   5    3   11   C3  Nam   C2    120.001
   7    3   11   C3  Nam   C2    119.999
  14    4   37  Car  Npl   HC    119.992
  14    4   38  Car  Npl   HC    120.014
  37    4   38   HC  Npl   HC    119.994
   3    5    6  Nam   C3   C3    120.001
   3    5   19  Nam   C3   HC    159.996
   3    5   20  Nam   C3   HC     80.006
   6    5   19   C3   C3   HC     80.004
   6    5   20   C3   C3   HC    159.993
  19    5   20   HC   C3   HC     79.990
   5    6    8   C3   C3  Car    120.001
   5    6   21   C3   C3   HC    160.003
   5    6   22   C3   C3   HC     80.006
   8    6   21  Car   C3   HC     79.996
   8    6   22  Car   C3   HC    159.993
  21    6   22   HC   C3   HC     79.997
   3    7    9  Nam   C3  Car    120.001
   3    7   23  Nam   C3   HC     80.000
   3    7   24  Nam   C3   HC    160.009
   9    7   23  Car   C3   HC    159.999
   9    7   24  Car   C3   HC     79.990
  23    7   24   HC   C3   HC     80.009
   6    8    9   C3  Car  Car    119.998
   6    8   12   C3  Car  Car    119.116
   9    8   12  Car  Car  Car    120.886
   7    9    8   C3  Car  Car    119.998
   7    9   13   C3  Car  Car    119.120
   8    9   13  Car  Car  Car    120.882
   1   10   15   O3   C3   C3    179.974
   1   10   16   O3   C3   C3     89.997
   1   10   17   O3   C3   C3     90.000
  15   10   16   C3   C3   C3     90.003
  15   10   17   C3   C3   C3     90.000
  16   10   17   C3   C3   C3    179.974
   1   11    2   O3   C2   O2    119.998
   1   11    3   O3   C2  Nam    120.001
   2   11    3   O2   C2  Nam    120.001
   8   12   14  Car  Car  Car    119.554
   8   12   25  Car  Car   HC    120.221
  14   12   25  Car  Car   HC    120.225
   9   13   18  Car  Car  Car    119.563
   9   13   26  Car  Car   HC    120.216
  18   13   26  Car  Car   HC    120.221
   4   14   12  Npl  Car  Car    120.213
   4   14   18  Npl  Car  Car    120.227
  12   14   18  Car  Car  Car    119.560
  10   15   27   C3   C3   HC     89.996
  10   15   28   C3   C3   HC    179.974
  10   15   35   C3   C3   HC     89.999
  27   15   28   HC   C3   HC     90.005
  27   15   35   HC   C3   HC    179.974
  28   15   35   HC   C3   HC     90.000
  10   16   32   C3   C3   HC     89.999
  10   16   33   C3   C3   HC    179.974
  10   16   34   C3   C3   HC     89.996
  32   16   33   HC   C3   HC     90.005
  32   16   34   HC   C3   HC    179.974
  33   16   34   HC   C3   HC     90.000
  10   17   29   C3   C3   HC     90.001
  10   17   30   C3   C3   HC    179.974
  10   17   31   C3   C3   HC     90.004
  29   17   30   HC   C3   HC     90.000
  29   17   31   HC   C3   HC    179.974
  30   17   31   HC   C3   HC     89.995
  13   18   14  Car  Car  Car    119.555
  13   18   36  Car  Car   HC    120.220
  14   18   36  Car  Car   HC    120.225


TORSION ANGLES
  11    1   10   15    180.000
  11    1   10   16    179.974
  11    1   10   17      0.026
  10    1   11    2      0.026
  10    1   11    3    179.974
   7    3    5    6      0.026
   7    3    5   19    179.974
   7    3    5   20    179.974
  11    3    5    6    179.974
  11    3    5   19      0.026
  11    3    5   20      0.026
   5    3    7    9      0.026
   5    3    7   23    179.974
   5    3    7   24    179.974
  11    3    7    9    179.974
  11    3    7   23      0.026
  11    3    7   24      0.026
   5    3   11    1      0.026
   5    3   11    2    179.974
   7    3   11    1    179.974
   7    3   11    2      0.026
  37    4   14   12    179.974
  37    4   14   18      0.026
  38    4   14   12      0.026
  38    4   14   18    179.974
   3    5    6    8      0.026
   3    5    6   21    179.974
   3    5    6   22    179.974
  19    5    6    8    179.974
  19    5    6   21      0.026
  19    5    6   22      0.026
  20    5    6    8    179.974
  20    5    6   21      0.026
  20    5    6   22      0.026
   5    6    8    9      0.026
   5    6    8   12    179.974
  21    6    8    9    179.974
  21    6    8   12      0.026
  22    6    8    9    179.974
  22    6    8   12      0.026
   3    7    9    8      0.026
   3    7    9   13    179.974
  23    7    9    8    179.974
  23    7    9   13      0.026
  24    7    9    8    179.974
  24    7    9   13      0.026
   6    8    9    7      0.026
   6    8    9   13    179.974
  12    8    9    7    179.974
  12    8    9   13      0.026
   6    8   12   14    179.974
   6    8   12   25      0.026
   9    8   12   14      0.026
   9    8   12   25    179.974
   7    9   13   18    179.974
   7    9   13   26      0.026
   8    9   13   18      0.026
   8    9   13   26    179.974
   1   10   15   27    180.000
   1   10   15   28    180.000
   1   10   15   35    180.000
  16   10   15   27      0.026
  16   10   15   28    179.974
  16   10   15   35    179.974
  17   10   15   27    179.974
  17   10   15   28      0.026
  17   10   15   35      0.026
   1   10   16   32      0.026
   1   10   16   33    179.974
   1   10   16   34    179.974
  15   10   16   32    179.974
  15   10   16   33      0.026
  15   10   16   34      0.026
  17   10   16   32      0.026
  17   10   16   33    179.974
  17   10   16   34    179.974
   1   10   17   29    179.974
   1   10   17   30      0.026
   1   10   17   31      0.026
  15   10   17   29      0.026
  15   10   17   30    179.974
  15   10   17   31    179.974
  16   10   17   29    179.974
  16   10   17   30      0.026
  16   10   17   31      0.026
   8   12   14    4    179.974
   8   12   14   18      0.026
  25   12   14    4      0.026
  25   12   14   18    179.974
   9   13   18   14      0.026
   9   13   18   36    179.974
  26   13   18   14    179.974
  26   13   18   36      0.026
   4   14   18   13    179.974
   4   14   18   36      0.026
  12   14   18   13      0.026
  12   14   18   36    179.974