Sign In Join Free

Products Information

tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate
tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate ID: AN-2330
CAS:85838-94-4
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O(C(C)(C)C)C(=O)N1CCC=CC1	13094787
FORMULA: C10H17NO2
MASS: 183.2475
EXACT MASS: 183.1259288
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    1.7320     1.7320     0.0000 
   C   4    1.0000     2.0000     2.6457     0.0000 
   C   5    2.0000     2.6457     1.0000     3.0000     0.0000 
   C   6    2.6457     2.0000     1.0000     3.4641     1.7320     0.0000 
   C   7    3.0000     3.4641     1.7320     4.0000     1.0000     2.0000 
   C   8    1.0000     1.0000     1.0000     1.7320     1.7320     1.7320 
   C   9    2.0000     2.6457     3.6055     1.0000     4.0000     4.3589 
   C  10    1.4142     2.9093     3.1196     1.0000     3.1623     4.0576 
   C  11    1.4142     1.2393     2.5036     1.0000     3.1623     3.0880 
   C  12    3.4641     3.0000     1.7320     4.3589     2.0000     1.0000 
   C  13    3.6055     3.6055     2.0000     4.5826     1.7320     1.7320 
   H  14    2.1944     3.1512     1.5968     3.1671     0.6200     2.3451 
   H  15    1.4332     2.4059     1.0812     2.4267     0.6200     2.0294 
   H  16    2.4059     1.4332     1.0813     3.1022     2.0295     0.6200 
   H  17    3.1512     2.1944     1.5968     3.8917     2.3451     0.6200 
   H  18    3.5889     4.0760     2.3451     4.5875     1.5967     2.5067 
   H  19    2.9561     3.7220     2.0295     3.9399     1.0812     2.5068 
   H  20    2.0939     3.0874     3.8024     1.1766     4.0478     4.6402 
   H  21    2.6200     3.1407     4.2100     1.6200     4.6200     4.9340 
   H  22    2.0939     2.2883     3.5086     1.1766     4.0478     4.1517 
   H  23    1.0698     2.7583     2.6488     1.1766     2.5815     3.6233 
   H  24    1.9038     3.4980     3.5256     1.6200     3.4095     4.4984 
   H  25    1.9038     3.1762     3.6354     1.1766     3.7556     4.5352 
   H  26    1.9038     1.7777     3.1229     1.1766     3.7556     3.6933 
   H  27    1.9038     1.0063     2.6112     1.6200     3.4095     3.0021 
   H  28    1.0698     0.8248     1.8848     1.1766     2.5815     2.4900 
   H  29    4.0130     3.3533     2.2901     4.8708     2.6200     1.4158 
   H  30    4.2100     4.2100     2.6200     5.1927     2.2901     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    5.0000     2.6457     0.0000 
   C  10    4.1231     2.3942     1.4142     0.0000 
   C  11    4.1231     1.5060     1.4142     2.0000     0.0000 
   C  12    1.7320     2.6457     5.2915     4.8439     4.0664     0.0000 
   C  13    1.0000     3.0000     5.5678     4.8715     4.5020     1.0000 
   H  14    1.0812     2.1829     4.1528     3.1320     3.5003     2.5068 
   H  15    1.5967     1.4155     3.4240     2.5426     2.7042     2.5067 
   H  16    2.5068     1.4156     3.9317     3.8094     2.5952     1.5967 
   H  17    2.5068     2.1829     4.7287     4.5641     3.3853     1.0812 
   H  18    0.6200     3.2657     5.5866     4.6499     4.7402     2.0294 
   H  19    0.6200     2.8113     4.9303     3.9117     4.2124     2.3451 
   H  20    5.0383     2.9083     0.6200     1.0698     1.9038     5.5256 
   H  21    5.6200     3.2380     0.6200     1.9038     1.9038     5.8808 
   H  22    5.0383     2.5121     0.6200     1.9038     1.0698     5.1222 
   H  23    3.5248     2.0631     1.9038     0.6200     2.0939     4.3461 
   H  24    4.3156     2.9035     1.9038     0.6200     2.6200     5.2188 
   H  25    4.7270     2.8242     1.0698     0.6200     2.0939     5.3673 
   H  26    4.7270     2.1242     1.0698     2.0939     0.6200     4.6776 
   H  27    4.3156     1.6788     1.9038     2.6200     0.6200     4.0016 
   H  28    3.5248     0.8901     1.9038     2.0939     0.6200     3.4584 
   H  29    2.2901     3.1408     5.7745     5.4095     4.4929     0.6201 
   H  30    1.4158     3.6200     6.1810     5.4494     5.1218     1.4158 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    2.0295     0.0000 
   H  15    2.3451     0.7971     0.0000 
   H  16    2.3451     2.6463     2.1561     0.0000 
   H  17    2.0295     2.9532     2.6462     0.7971     0.0000 
   H  18    1.0812     1.5278     2.1652     3.0556     2.9498     0.0000 
   H  19    1.5968     0.7846     1.5278     2.9499     3.0556     0.7971 
   H  20    5.6972     4.1077     3.4417     4.2724     5.0646     5.5975 
   H  21    6.1810     4.7670     4.0430     4.4811     5.2763     6.2062 
   H  22    5.5055     4.2881     3.5172     3.6650     4.4543     5.6443 
   H  23    4.3054     2.5180     1.9625     3.4494     4.1667     4.0402 
   H  24    5.1410     3.2675     2.7976     4.3066     5.0359     4.7940 
   H  25    5.4494     3.7480     3.1380     4.2301     5.0069     5.2619 
   H  26    5.1218     4.0608     3.2703     3.1807     3.9621     5.3419 
   H  27    4.5627     3.8254     3.0332     2.4390     3.1906     4.9352 
   H  28    3.8823     2.9636     2.1679     2.0303     2.8269     4.1438 
   H  29    1.4158     3.1205     3.1205     1.9203     1.2046     2.4959 
   H  30    0.6200     2.4959     2.9097     2.9097     2.4959     1.2045 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    4.8923     0.0000 
   H  21    5.5460     0.8768     0.0000 
   H  22    5.0447     1.2400     0.8768     0.0000 
   H  23    3.2954     1.6640     2.4531     2.2910     0.0000 
   H  24    4.0211     1.4142     2.2910     2.4531     0.8768     0.0000 
   H  25    4.5291     0.5374     1.4142     1.6640     1.2400     0.8768 
   H  26    4.7911     1.6640     1.4142     0.5374     2.3532     2.6924 
   H  27    4.4862     2.4531     2.2910     1.4142     2.6924     3.2400 
   H  28    3.6472     2.2910     2.4531     1.6640     2.0000     2.6924 
   H  29    2.9097     6.0450     6.3493     5.5602     4.9298     5.8052 
   H  30    1.9203     6.2978     6.7954     6.1249     4.8715     5.6916 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.0000     0.0000 
   H  27    2.6924     0.8768     0.0000 
   H  28    2.3532     1.2400     0.8768     0.0000 
   H  29    5.9153     5.0907     4.3586     3.9021     0.0000 
   H  30    6.0357     5.7416     5.1752     4.5020     1.6200     0.0000 




ATOMIC CHARGES
   O   1   -0.4445250018
   O   2   -0.2262271447
   N   3   -0.2633795539
   C   4    0.1067900096
   C   5    0.0215603059
   C   6    0.0359418072
   C   7   -0.0187198593
   C   8    0.4036435315
   C   9   -0.0253133078
   C  10   -0.0253133078
   C  11   -0.0253133078
   C  12   -0.0706203576
   C  13   -0.0849812177
   H  14    0.0468585588
   H  15    0.0468585588
   H  16    0.0508937361
   H  17    0.0508937361
   H  18    0.0322514479
   H  19    0.0322514479
   H  20    0.0267782877
   H  21    0.0267782877
   H  22    0.0267782877
   H  23    0.0267782877
   H  24    0.0267782877
   H  25    0.0267782877
   H  26    0.0267782877
   H  27    0.0267782877
   H  28    0.0267782877
   H  29    0.0584511715
   H  30    0.0569941577


BOND ANGLES
   4    1    8   C3   O3   C2    120.001
   5    3    6   C3  Nam   C3    119.999
   5    3    8   C3  Nam   C2    120.001
   6    3    8   C3  Nam   C2    120.001
   1    4    9   O3   C3   C3    179.974
   1    4   10   O3   C3   C3     90.000
   1    4   11   O3   C3   C3     90.000
   9    4   10   C3   C3   C3     90.000
   9    4   11   C3   C3   C3     90.000
  10    4   11   C3   C3   C3    179.974
   3    5    7  Nam   C3   C3    120.001
   3    5   14  Nam   C3   HC    160.002
   3    5   15  Nam   C3   HC     79.995
   7    5   14   C3   C3   HC     79.997
   7    5   15   C3   C3   HC    160.004
  14    5   15   HC   C3   HC     80.007
   3    6   12  Nam   C3   C2    120.001
   3    6   16  Nam   C3   HC     80.004
   3    6   17  Nam   C3   HC    160.002
  12    6   16   C2   C3   HC    159.996
  12    6   17   C2   C3   HC     79.997
  16    6   17   HC   C3   HC     79.999
   5    7   13   C3   C3   C2    120.001
   5    7   18   C3   C3   HC    160.004
   5    7   19   C3   C3   HC     79.997
  13    7   18   C2   C3   HC     79.995
  13    7   19   C2   C3   HC    160.002
  18    7   19   HC   C3   HC     80.007
   1    8    2   O3   C2   O2    119.999
   1    8    3   O3   C2  Nam    120.001
   2    8    3   O2   C2  Nam    120.001
   4    9   20   C3   C3   HC     90.000
   4    9   21   C3   C3   HC    179.974
   4    9   22   C3   C3   HC     90.000
  20    9   21   HC   C3   HC     90.000
  20    9   22   HC   C3   HC    179.974
  21    9   22   HC   C3   HC     90.000
   4   10   23   C3   C3   HC     90.000
   4   10   24   C3   C3   HC    179.974
   4   10   25   C3   C3   HC     90.000
  23   10   24   HC   C3   HC     90.000
  23   10   25   HC   C3   HC    179.974
  24   10   25   HC   C3   HC     90.000
   4   11   26   C3   C3   HC     90.000
   4   11   27   C3   C3   HC    179.974
   4   11   28   C3   C3   HC     90.000
  26   11   27   HC   C3   HC     90.000
  26   11   28   HC   C3   HC    179.974
  27   11   28   HC   C3   HC     90.000
   6   12   13   C3   C2   C2    120.001
   6   12   29   C3   C2   HC    119.997
  13   12   29   C2   C2   HC    120.002
   7   13   12   C3   C2   C2    119.999
   7   13   30   C3   C2   HC    120.001
  12   13   30   C2   C2   HC    120.001


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