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N-[[(5S)-3-(4-bromo-3-fluoro-phenyl)-2-oxo-oxazolidin-5-yl]methyl]acetamide
N-[[(5S)-3-(4-bromo-3-fluoro-phenyl)-2-oxo-oxazolidin-5-yl]methyl]acetamide ID: AN-10022
CAS:856677-05-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1c(F)cc(N2C[C@@H](OC2=O)CNC(=O)C)cc1	11688529
FORMULA: C12H12BrFN2O3
MASS: 331.1377
EXACT MASS: 330.0015325
INTERATOMIC DISTANCES

             Br   1      F   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   F   2    2.0000     0.0000 
   O   3    5.5614     5.0581     0.0000 
   O   4    4.6266     4.7901     1.7820     0.0000 
   O   5    8.2812     6.9861     3.6779     5.4573     0.0000 
   N   6    4.0000     3.4641     1.6181     1.7819     4.5663     0.0000 
   N   7    7.2933     6.3490     2.0885     3.8542     1.7320     3.3318 
   C   8    5.5614     4.7032     1.0000     2.5876     3.0000     1.6181 
   C   9    4.6586     3.7046     1.6181     2.5876     3.6778     1.0001 
   C  10    6.4404     5.3866     1.7820     3.5201     2.0000     2.5877 
   C  11    4.6586     4.3965     1.0000     0.9999     4.5663     1.0000 
   C  12    3.0000     2.6458     2.5877     2.1755     5.4574     1.0000 
   C  13    2.6458     1.7320     3.3318     3.1718     5.6417     1.7321 
   C  14    2.6457     3.0000     3.0609     1.9908     6.2983     1.7320 
   C  15    8.1695     7.0856     3.0883     4.8529     1.0000     4.2636 
   C  16    1.7321     1.0000     4.2637     3.8234     6.6152     2.6458 
   C  17    1.7320     2.6458     4.0554     2.9191     7.1834     2.6457 
   C  18    1.0000     1.7321     4.5664     3.7213     7.3244     3.0000 
   C  19    9.0253     8.0313     3.7046     5.3865     1.7321     5.0580 
   H  20    6.0952     5.3115     0.9064     2.6833     2.7740     2.1027 
   H  21    5.0317     3.8565     2.0015     3.1853     3.2496     1.6117 
   H  22    4.2026     3.1119     2.1990     2.8881     4.0788     1.1203 
   H  23    6.8836     5.6961     2.3986     4.1398     1.4331     3.1347 
   H  24    6.0941     4.9066     2.0509     3.6583     2.1943     2.4337 
   H  25    7.3265     6.5423     1.8743     3.5518     2.2901     3.3268 
   H  26    3.1408     1.8397     3.3269     3.4874     5.2272     1.8397 
   H  27    3.1407     3.6200     2.8744     1.5116     6.3265     1.8396 
   H  28    1.8396     3.1408     4.4416     3.1094     7.7042     3.1407 
   H  29    8.7368     7.8641     3.2906     4.9046     2.1115     4.7410 
   H  30    9.5699     8.6237     4.1622     5.7799     2.2901     5.5838 
   H  31    9.3460     8.2418     4.1700     5.8943     1.5201     5.4276 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.6767     1.0001     0.0000 
   C  10    0.9999     1.0000     1.7820     0.0000 
   C  11    3.0608     1.6180     1.6181     2.5876     0.0000 
   C  12    4.3155     2.5877     1.7821     3.5202     1.7820     0.0000 
   C  13    4.7650     3.0609     2.0886     3.8543     2.6767     1.0001 
   C  14    5.0064     3.3318     2.6767     4.3155     2.0886     1.0000 
   C  15    1.0000     2.6457     3.5128     1.7320     4.0554     5.2268 
   C  16    5.7644     4.0555     3.0883     4.8530     3.5129     1.7321 
   C  17    5.9655     4.2636     3.5129     5.2268     3.0883     1.7320 
   C  18    6.2983     4.5664     3.6779     5.4574     3.6779     2.0000 
   C  19    1.7321     3.4641     4.3965     2.6457     4.7031     6.0458 
   H  20    1.2582     0.6199     1.6153     0.9063     1.8211     3.0990 
   H  21    2.5190     1.1203     0.6200     1.5351     2.1990     2.2973 
   H  22    3.2402     1.6117     0.6200     2.2972     2.0015     1.5352 
   H  23    1.0812     1.5967     2.2510     0.6200     3.2017     4.0269 
   H  24    1.5967     1.0813     1.4934     0.6200     2.6728     3.2752 
   H  25    0.6200     1.8396     2.8378     1.4157     2.8743     4.3267 
   H  26    4.5096     2.8744     1.8744     3.5519     2.8379     1.4158 
   H  27    4.9151     3.3268     2.8379     4.3267     1.8744     1.4157 
   H  28    6.4191     4.7470     4.0544     5.7278     3.4493     2.2900 
   H  29    1.5201     3.1994     4.1757     2.5121     4.2887     5.7394 
   H  30    2.2901     4.0130     4.9666     3.2379     5.1615     6.5787 
   H  31    2.1115     3.8121     4.6895     2.9083     5.1589     6.3977 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    5.5849     5.9655     0.0000 
   C  16    1.0000     2.0000     6.5827     0.0000 
   C  17    2.0000     1.0000     6.9085     1.7321     0.0000 
   C  18    1.7321     1.7320     7.1834     1.0001     1.0000     0.0000 
   C  19    6.4840     6.7103     1.0001     7.4840     7.6809     8.0304 
   H  20    3.6492     3.7515     2.2405     4.6367     4.7177     5.0960 
   H  21    2.3948     3.2404     3.2322     3.3786     4.0224     4.0789 
   H  22    1.5714     2.5191     4.0223     2.5634     3.2323     3.2497 
   H  23    4.2586     4.8667     1.4155     5.2464     5.7510     5.9156 
   H  24    3.4639     4.1544     2.1828     4.4500     5.0063     5.1317 
   H  25    4.8923     4.9151     1.4158     5.8811     5.9000     6.3265 
   H  26    0.6200     2.2901     5.2621     1.4158     2.6200     2.2901 
   H  27    2.2901     0.6200     5.9000     2.6200     1.4158     2.2900 
   H  28    2.6200     1.4158     7.3809     2.2901     0.6200     1.4157 
   H  29    6.2579     6.3392     1.1767     7.2543     7.3245     7.7375 
   H  30    7.0550     7.2032     1.6200     8.0545     8.1846     8.5721 
   H  31    6.7596     7.1163     1.1767     7.7566     8.0693     8.3592 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    2.9634     0.0000 
   H  21    4.1757     1.7042     0.0000 
   H  22    4.9398     2.2303     0.8297     0.0000 
   H  23    2.4059     1.5090     1.8684     2.6874     0.0000 
   H  24    3.1512     1.3136     1.0715     1.8936     0.7971     0.0000 
   H  25    1.8397     1.2445     2.8107     3.4409     1.6620     2.0354 
   H  26    6.1976     3.4885     2.0302     1.2730     3.8897     3.0941 
   H  27    6.5764     3.6601     3.4410     2.8108     4.9110     4.2538 
   H  28    8.1164     5.1626     4.5872     3.8138     6.2713     5.5441 
   H  29    0.6200     2.6416     4.0388     4.7528     2.4199     3.0828 
   H  30    0.6200     3.4812     4.7722     5.5230     3.0231     3.7599 
   H  31    0.6200     3.3696     4.3965     5.1945     2.5475     3.3355 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    4.7104     0.0000 
   H  27    4.7486     2.8059     0.0000 
   H  28    6.3092     3.2400     1.6200     0.0000 
   H  29    1.4245     6.0244     6.1606     7.7307     0.0000 
   H  30    2.2901     6.7869     7.0345     8.5993     0.8769     0.0000 
   H  31    2.3470     6.4263     7.0223     8.5298     1.2400     0.8767 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
  Br   1   -0.0473335884
   F   2   -0.2042700241
   O   3   -0.4435546463
   O   4   -0.2258719122
   O   5   -0.2761202687
   N   6   -0.2336483299
   N   7   -0.3119528585
   C   8    0.1360970470
   C   9    0.0615772456
   C  10    0.0502742264
   C  11    0.4076508257
   C  12    0.0423362245
   C  13   -0.0037963573
   C  14   -0.0389456894
   C  15    0.2100314791
   C  16    0.1390467951
   C  17   -0.0432268367
   C  18    0.0531300370
   C  19    0.0121490839
   H  20    0.0766290228
   H  21    0.0506630213
   H  22    0.0506630213
   H  23    0.0498830019
   H  24    0.0498830019
   H  25    0.1488034098
   H  26    0.0665158334
   H  27    0.0636474251
   H  28    0.0630008010
   H  29    0.0322463363
   H  30    0.0322463363
   H  31    0.0322463363


BOND ANGLES
   8    3   11   C3   O3   C2    107.998
   9    6   11   C3  Nam   C2    108.001
   9    6   12   C3  Nam  Car    125.998
  11    6   12   C2  Nam  Car    126.001
  10    7   15   C3  Nam   C2    120.000
  10    7   25   C3  Nam   HC    119.998
  15    7   25   C2  Nam   HC    120.002
   3    8    9   O3   C3   C3    108.004
   3    8   10   O3   C3   C3    126.001
   3    8   20   O3   C3   HC     63.005
   9    8   10   C3   C3   C3    125.995
   9    8   20   C3   C3   HC    171.009
  10    8   20   C3   C3   HC     62.996
   6    9    8  Nam   C3   C3    107.994
   6    9   21  Nam   C3   HC    168.004
   6    9   22  Nam   C3   HC     84.004
   8    9   21   C3   C3   HC     84.002
   8    9   22   C3   C3   HC    168.002
  21    9   22   HC   C3   HC     84.000
   7   10    8  Nam   C3   C3    120.000
   7   10   23  Nam   C3   HC     79.999
   7   10   24  Nam   C3   HC    159.999
   8   10   23   C3   C3   HC    160.001
   8   10   24   C3   C3   HC     80.001
  23   10   24   HC   C3   HC     80.000
   3   11    4   O3   C2   O2    125.998
   3   11    6   O3   C2  Nam    108.003
   4   11    6   O2   C2  Nam    125.999
   6   12   13  Nam  Car  Car    119.998
   6   12   14  Nam  Car  Car    120.001
  13   12   14  Car  Car  Car    120.001
  12   13   16  Car  Car  Car    119.998
  12   13   26  Car  Car   HC    120.000
  16   13   26  Car  Car   HC    120.002
  12   14   17  Car  Car  Car    120.001
  12   14   27  Car  Car   HC    119.998
  17   14   27  Car  Car   HC    120.002
   5   15    7   O2   C2  Nam    120.003
   5   15   19   O2   C2   C3    120.001
   7   15   19  Nam   C2   C3    119.997
   2   16   13    F  Car  Car    120.001
   2   16   18    F  Car  Car    120.001
  13   16   18  Car  Car  Car    119.998
  14   17   18  Car  Car  Car    120.001
  14   17   28  Car  Car   HC    120.002
  18   17   28  Car  Car   HC    119.998
   1   18   16   Br  Car  Car    119.998
   1   18   17   Br  Car  Car    120.001
  16   18   17  Car  Car  Car    120.001
  15   19   29   C2   C3   HC     90.000
  15   19   30   C2   C3   HC    179.974
  15   19   31   C2   C3   HC     90.000
  29   19   30   HC   C3   HC     90.008
  29   19   31   HC   C3   HC    179.974
  30   19   31   HC   C3   HC     89.992


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


CHIRAL ATOMS
  28   17   18   16    179.974