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tert-butyl N-(1-benzyl-3-chloro-2-hydroxy-propyl)carbamate
tert-butyl N-(1-benzyl-3-chloro-2-hydroxy-propyl)carbamate ID: AN-8238
CAS:162536-40-5
Supplier:AN PharmaTech Co Ltd

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SMILES:ClCC(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1	4712659
FORMULA: C15H22ClNO3
MASS: 299.7931
EXACT MASS: 299.1288212
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    2.0000     2.6457     0.0000 
   O   4    3.0000     1.7320     1.0000     0.0000 
   N   5    3.4641     1.7321     2.0000     1.7321     0.0000 
   C   6    2.6458     2.6458     1.7321     2.0000     1.0000     0.0000 
   C   7    3.0000     3.4641     2.6458     3.0000     1.7320     1.0000 
   C   8    1.7320     3.0000     1.0000     1.7320     1.7321     1.0001 
   C   9    5.0000     1.0000     3.0000     2.0000     2.6458     3.4641 
   C  10    2.6458     4.3589     3.0000     3.6056     2.6457     1.7320 
   C  11    1.0000     4.0000     1.7320     2.6457     2.6458     1.7321 
   C  12    3.6055     1.0000     1.7320     1.0000     1.0001     1.7321 
   C  13    5.5678     2.0000     3.6055     2.6457     3.6056     4.3589 
   C  14    5.8873     1.4142     3.8982     2.9093     3.1196     4.0576 
   C  15    4.1641     1.4142     2.1918     1.2393     2.5036     3.0881 
   C  16    3.4641     5.1962     4.0000     4.5826     3.4641     2.6457 
   C  17    1.7321     4.5826     2.6458     3.4641     3.0000     2.0000 
   C  18    3.6055     6.0828     4.5826     5.2915     4.3589     3.4641 
   C  19    2.0000     5.5678     3.4641     4.3589     4.0000     3.0000 
   C  20    3.0000     6.2450     4.3589     5.1962     4.5826     3.6055 
   H  21    2.6215     2.0791     1.0828     1.1500     0.9341     0.8501 
   H  22    3.4977     3.1022     2.8113     2.9561     1.4155     1.0812 
   H  23    3.4977     3.8918     3.2657     3.5889     2.1829     1.5968 
   H  24    2.5045     2.1500     0.9341     1.0828     1.0829     0.9341 
   H  25    4.0130     1.8397     2.6200     2.2901     0.6200     1.4158 
   H  26    1.5967     3.9400     2.0296     2.8114     2.4060     1.4156 
   H  27    1.0813     4.5875     2.3451     3.2657     3.1512     2.1829 
   H  28    5.1004     2.0938     3.1878     2.2883     3.5086     4.1517 
   H  29    5.9770     2.6200     4.0601     3.1408     4.2101     4.9341 
   H  30    6.0624     2.0938     4.0750     3.0874     3.8024     4.6403 
   H  31    6.1761     1.9037     4.1762     3.1762     3.6354     4.5352 
   H  32    6.4540     1.9038     4.4769     3.4981     3.5257     4.4985 
   H  33    5.6519     1.0697     3.7041     2.7583     2.6489     3.6233 
   H  34    3.8242     1.0698     1.8244     0.8248     1.8849     2.4901 
   H  35    3.6871     1.9038     1.7907     1.0062     2.6113     3.0021 
   H  36    4.5634     1.9037     2.6549     1.7777     3.1229     3.6933 
   H  37    4.0130     5.2330     4.3433     4.8212     3.5191     2.8291 
   H  38    1.2347     4.2029     2.0699     2.9435     2.7431     1.7733 
   H  39    1.7732     3.1407     0.6200     1.4158     2.6200     2.2901 
   H  40    4.2100     6.6018     5.1927     5.8808     4.8707     4.0130 
   H  41    1.7732     5.8193     3.5191     4.4726     4.3433     3.3533 
   H  42    3.3533     6.8428     4.8708     5.7415     5.1927     4.2100 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    4.3589     3.6055     0.0000 
   C  10    1.0000     2.0000     5.1962     0.0000 
   C  11    2.0000     1.0000     4.5826     1.7321     0.0000 
   C  12    2.6458     2.0000     1.7320     3.4641     3.0000     0.0000 
   C  13    5.2915     4.3589     1.0000     6.0828     5.2915     2.6457 
   C  14    4.8440     4.3813     1.0000     5.7616     5.3785     2.3941 
   C  15    4.0665     2.9671     1.0000     4.7754     3.8823     1.5060 
   C  16    1.7320     3.0000     6.0828     1.0000     2.6458     4.3589 
   C  17    1.7320     1.7321     5.2915     1.0000     1.0001     3.6056 
   C  18    2.6457     3.6056     6.9282     1.7320     3.0000     5.1962 
   C  19    2.6457     2.6458     6.2450     1.7320     1.7321     4.5826 
   C  20    3.0000     3.4641     7.0000     2.0000     2.6458     5.2915 
   H  21    1.8500     0.9341     2.7609     2.5045     1.9294     1.0828 
   H  22    0.6200     2.0295     4.0507     1.5967     2.5068     2.4059 
   H  23    0.6200     2.3452     4.8282     1.0812     2.5069     3.1513 
   H  24    1.9294     0.8500     2.7879     2.5343     1.8500     1.1500 
   H  25    1.8397     2.2901     2.8292     2.8292     3.1408     1.4158 
   H  26    1.4332     1.0813     4.6340     1.1266     0.6200     2.9561 
   H  27    2.1943     1.5967     5.1957     1.6278     0.6200     3.5889 
   H  28    5.1221     4.0202     1.1766     5.8448     4.9080     2.5120 
   H  29    5.8809     4.8708     1.6200     6.6487     5.7745     3.2380 
   H  30    5.5256     4.7545     1.1766     6.3723     5.7166     2.9083 
   H  31    5.3673     4.7624     1.1766     6.2578     5.7474     2.8242 
   H  32    5.2189     4.9033     1.6200     6.1679     5.9033     2.9035 
   H  33    4.3461     4.0596     1.1766     5.2915     5.0589     2.0631 
   H  34    3.4584     2.4675     1.1766     4.1963     3.4258     0.8902 
   H  35    4.0016     2.6845     1.6200     4.6051     3.5214     1.6788 
   H  36    4.6776     3.5054     1.1766     5.3636     4.3791     2.1242 
   H  37    1.8396     3.3533     6.1647     1.4157     3.1408     4.4726 
   H  38    1.8397     1.2347     4.8399     1.4158     0.3800     3.2069 
   H  39    3.1408     1.4157     3.3533     3.3533     1.8396     2.2900 
   H  40    3.1407     4.2100     7.4716     2.2900     3.6200     5.7415 
   H  41    3.1408     2.8292     6.4222     2.2901     1.8397     4.8212 
   H  42    3.6200     4.0131     7.5792     2.6200     3.1408     5.8809 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.4142     0.0000 
   C  15    1.4142     2.0000     0.0000 
   C  16    7.0000     6.5724     5.7275     0.0000 
   C  17    6.0828     5.9940     4.6981     1.7320     0.0000 
   C  18    7.8102     7.4785     6.4863     1.0000     2.0000     0.0000 
   C  19    7.0000     6.9757     5.5982     2.0000     1.0000     1.7320 
   C  20    7.8102     7.6590     6.4296     1.7320     1.7320     1.0000 
   H  21    3.5948     3.4765     2.2712     3.4601     2.5343     4.2217 
   H  22    5.0192     4.4329     3.8942     2.1829     2.3451     3.1512 
   H  23    5.7859     5.2298     4.6121     1.4155     2.0295     2.4059 
   H  24    3.5948     3.5350     2.2469     3.5032     2.5045     4.2394 
   H  25    3.8242     3.1085     2.8890     3.5191     3.3533     4.4726 
   H  26    5.4243     5.3483     4.0426     2.0783     0.6591     2.5563 
   H  27    5.9114     5.9766     4.5022     2.3874     0.6592     2.5563 
   H  28    0.6201     1.9038     1.0697     6.7943     5.7523     7.5557 
   H  29    0.6201     1.9038     1.9038     7.5792     6.6019     8.3705 
   H  30    0.6200     1.0697     1.9037     7.2530     6.4560     8.1043 
   H  31    1.0698     0.6200     2.0939     7.0993     6.4244     7.9845 
   H  32    1.9038     0.6201     2.6200     6.9313     6.4691     7.8644 
   H  33    1.9037     0.6200     2.0938     6.0630     5.5993     6.9909 
   H  34    1.9037     2.0939     0.6200     5.1350     4.1829     5.9175 
   H  35    1.9038     2.6200     0.6201     5.5863     4.4046     6.2770 
   H  36    1.0697     2.0938     0.6200     6.3252     5.2361     7.0637 
   H  37    7.1150     6.5670     5.9061     0.6200     2.2900     1.4158 
   H  38    5.5843     5.5993     4.1829     2.2901     0.6201     2.6200 
   H  39    3.8242     4.3028     2.4443     4.3433     2.8292     4.8212 
   H  40    8.3704     7.9845     7.0637     1.4158     2.6199     0.6200 
   H  41    7.1151     7.2096     5.7018     2.6200     1.4158     2.2901 
   H  42    8.3704     8.2570     6.9793     2.2901     2.2901     1.4158 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   H  21    3.5032     4.2394     0.0000 
   H  22    3.2657     3.5889     1.8462     0.0000 
   H  23    2.8113     2.9561     2.4419     0.7971     0.0000 
   H  24    3.4601     4.2217     0.1500     1.9624     2.5309     0.0000 
   H  25    4.3433     4.8212     1.5505     1.3414     2.1356     1.7000 
   H  26    1.6278     2.3874     1.8799     1.9884     1.9016     1.8463 
   H  27    1.1266     2.0783     2.5089     2.7727     2.5913     2.4418 
   H  28    6.6343     7.4843     3.3404     4.9179     5.6547     3.3163 
   H  29    7.4970     8.3334     4.1488     5.6253     6.3862     4.1376 
   H  30    7.3996     8.1703     3.9312     5.1930     5.9787     3.9516 
   H  31    7.3908     8.1157     3.8906     4.9861     5.7808     3.9311 
   H  32    7.4602     8.1028     3.9823     4.7609     5.5553     4.0534 
   H  33    6.5928     7.2267     3.1313     3.8998     4.6961     3.2106 
   H  34    5.1132     5.9080     1.6961     3.2746     3.9967     1.6912 
   H  35    5.2531     6.1314     2.1529     3.9241     4.5837     2.0890 
   H  36    6.1077     6.9674     2.8651     4.5139     5.2286     2.8295 
   H  37    2.6199     2.2900     3.6748     2.1355     1.3413     3.7403 
   H  38    1.4158     2.2901     2.1244     2.3980     2.2860     2.0664 
   H  39    3.5192     4.4726     1.6999     3.3699     3.7574     1.5504 
   H  40    2.2900     1.4157     4.7938     3.5955     2.8161     4.8191 
   H  41    0.6201     1.4158     3.7403     3.7574     3.3700     3.6748 
   H  42    1.4158     0.6200     4.8191     4.2079     3.5650     4.7939 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.8162     0.0000 
   H  27    3.5955     0.7970     0.0000 
   H  28    3.8211     5.0996     5.5262     0.0000 
   H  29    4.4422     5.9462     6.3936     0.8769     0.0000 
   H  30    3.9264     5.7973     6.3339     1.2400     0.8769     0.0000 
   H  31    3.6785     5.7704     6.3571     1.6640     1.4143     0.5374 
   H  32    3.4198     5.8336     6.4911     2.4531     2.2911     1.4142 
   H  33    2.5618     4.9679     5.6388     2.2910     2.4531     1.6639 
   H  34    2.2905     3.5239     4.0430     1.6639     2.4531     2.2910 
   H  35    3.0923     3.7636     4.1357     1.4142     2.2911     2.4531 
   H  36    3.4950     4.5865     4.9963     0.5373     1.4142     1.6639 
   H  37    3.4641     2.5419     2.9491     6.9607     7.7106     7.3187 
   H  38    3.1864     0.4096     0.4097     5.2223     6.0828     5.9886 
   H  39    3.2400     2.2860     2.3980     3.3348     4.2101     4.3469 
   H  40    4.9340     3.1701     3.1702     8.1334     8.9385     8.6454 
   H  41    4.7432     1.9382     1.2330     6.7062     7.5792     7.5527 
   H  42    5.4400     2.9492     2.5419     8.0258     8.8822     8.7455 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.2399     0.8769     0.0000 
   H  34    2.3532     2.6924     2.0000     0.0000 
   H  35    2.6924     3.2401     2.6923     0.8768     0.0000 
   H  36    2.0000     2.6923     2.3531     1.2399     0.8769     0.0000 
   H  37    7.1214     6.8780     6.0255     5.2974     5.8267     6.5169 
   H  38    5.9940     6.1052     5.2484     3.6999     3.8503     4.6981 
   H  39    4.5138     4.9017     4.1741     2.2098     1.9265     2.7990 
   H  40    8.5056     8.3470     7.4785     6.4863     6.8720     7.6478 
   H  41    7.5867     7.7226     6.8678     5.2630     5.3009     6.1717 
   H  42    8.7044     8.7085     7.8332     6.4723     6.6558     7.5033 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.8059     0.0000 
   H  39    4.7431     2.2145     0.0000 
   H  40    1.6200     3.2400     5.4399     0.0000 
   H  41    3.2400     1.6200     3.4641     2.8059     0.0000 
   H  42    2.8059     2.8059     4.9340     1.6199     1.6200     0.0000 




ATOMIC CHARGES
  Cl   1   -0.1227063897
   O   2   -0.4446655175
   O   3   -0.3887799840
   O   4   -0.2264578486
   N   5   -0.2754467036
   C   6    0.0571892958
   C   7   -0.0066362387
   C   8    0.0872395838
   C   9    0.1067837317
   C  10   -0.0455282945
   C  11    0.0503288567
   C  12    0.4010710769
   C  13   -0.0253133907
   C  14   -0.0253133907
   C  15   -0.0253133907
   C  16   -0.0585123337
   C  17   -0.0585123337
   C  18   -0.0615005794
   C  19   -0.0615005794
   C  20   -0.0617417006
   H  21    0.0528243935
   H  22    0.0331936604
   H  23    0.0331936604
   H  24    0.0623518862
   H  25    0.1523903358
   H  26    0.0455507004
   H  27    0.0455507004
   H  28    0.0267782874
   H  29    0.0267782874
   H  30    0.0267782874
   H  31    0.0267782874
   H  32    0.0267782874
   H  33    0.0267782874
   H  34    0.0267782874
   H  35    0.0267782874
   H  36    0.0267782874
   H  37    0.0620295420
   H  38    0.0620295420
   H  39    0.2099058697
   H  40    0.0617664490
   H  41    0.0617664490
   H  42    0.0617583555


BOND ANGLES
   9    2   12   C3   O3   C2    120.001
   8    3   39   C3   O3   HO    119.998
   6    5   12   C3  Nam   C2    119.998
   6    5   25   C3  Nam   HC    120.002
  12    5   25   C2  Nam   HC    120.000
   5    6    7  Nam   C3   C3    120.001
   5    6    8  Nam   C3   C3    119.998
   5    6   21  Nam   C3   HC     60.003
   7    6    8   C3   C3   C3    120.001
   7    6   21   C3   C3   HC    179.974
   8    6   21   C3   C3   HC     59.995
   6    7   10   C3   C3  Car    120.001
   6    7   22   C3   C3   HC     79.995
   6    7   23   C3   C3   HC    160.002
  10    7   22  Car   C3   HC    160.004
  10    7   23  Car   C3   HC     79.997
  22    7   23   HC   C3   HC     80.007
   3    8    6   O3   C3   C3    120.001
   3    8   11   O3   C3   C3    120.001
   3    8   24   O3   C3   HC     59.999
   6    8   11   C3   C3   C3    119.998
   6    8   24   C3   C3   HC     60.002
  11    8   24   C3   C3   HC    179.974
   2    9   13   O3   C3   C3    179.974
   2    9   14   O3   C3   C3     90.000
   2    9   15   O3   C3   C3     90.000
  13    9   14   C3   C3   C3     90.000
  13    9   15   C3   C3   C3     90.000
  14    9   15   C3   C3   C3    179.974
   7   10   16   C3  Car  Car    120.001
   7   10   17   C3  Car  Car    120.001
  16   10   17  Car  Car  Car    119.999
   1   11    8   Cl   C3   C3    120.001
   1   11   26   Cl   C3   HC    159.993
   1   11   27   Cl   C3   HC     80.004
   8   11   26   C3   C3   HC     80.006
   8   11   27   C3   C3   HC    159.996
  26   11   27   HC   C3   HC     79.990
   2   12    4   O3   C2   O2    120.001
   2   12    5   O3   C2  Nam    119.998
   4   12    5   O2   C2  Nam    120.001
   9   13   28   C3   C3   HC     89.996
   9   13   29   C3   C3   HC    179.974
   9   13   30   C3   C3   HC     89.999
  28   13   29   HC   C3   HC     90.000
  28   13   30   HC   C3   HC    179.974
  29   13   30   HC   C3   HC     90.005
   9   14   31   C3   C3   HC     90.001
   9   14   32   C3   C3   HC    179.974
   9   14   33   C3   C3   HC     89.999
  31   14   32   HC   C3   HC     89.995
  31   14   33   HC   C3   HC    179.974
  32   14   33   HC   C3   HC     90.005
   9   15   34   C3   C3   HC     90.001
   9   15   35   C3   C3   HC    179.974
   9   15   36   C3   C3   HC     89.999
  34   15   35   HC   C3   HC     89.995
  34   15   36   HC   C3   HC    179.974
  35   15   36   HC   C3   HC     90.005
  10   16   18  Car  Car  Car    120.001
  10   16   37  Car  Car   HC    119.998
  18   16   37  Car  Car   HC    120.002
  10   17   19  Car  Car  Car    120.001
  10   17   38  Car  Car   HC    120.002
  19   17   38  Car  Car   HC    119.997
  16   18   20  Car  Car  Car    120.001
  16   18   40  Car  Car   HC    120.002
  20   18   40  Car  Car   HC    119.998
  17   19   20  Car  Car  Car    120.001
  17   19   41  Car  Car   HC    119.997
  20   19   41  Car  Car   HC    120.002
  18   20   19  Car  Car  Car    119.999
  18   20   42  Car  Car   HC    120.001
  19   20   42  Car  Car   HC    120.001


TORSION ANGLES
  12    2    9   13    179.974
  12    2    9   14    179.974
  12    2    9   15      0.026
   9    2   12    4      0.026
   9    2   12    5    179.974
  39    3    8    6    179.974
  39    3    8   11      0.026
  39    3    8   24    179.974
  12    5    6    7    179.974
  12    5    6    8      0.026
  12    5    6   21      0.026
  25    5    6    7      0.026
  25    5    6    8    179.974
  25    5    6   21    179.974
   6    5   12    2    179.974
   6    5   12    4      0.026
  25    5   12    2      0.026
  25    5   12    4    179.974
   5    6    7   10    179.974
   5    6    7   22      0.026
   5    6    7   23      0.026
   8    6    7   10      0.026
   8    6    7   22    179.974
   8    6    7   23    179.974
  21    6    7   10      0.026
  21    6    7   22    179.974
  21    6    7   23    179.974
   5    6    8    3      0.026
   5    6    8   11    179.974
   5    6    8   24      0.026
   7    6    8    3    179.974
   7    6    8   11      0.026
   7    6    8   24    179.974
  21    6    8    3      0.026
  21    6    8   11    179.974
  21    6    8   24      0.026
   6    7   10   16    179.974
   6    7   10   17      0.026
  22    7   10   16      0.026
  22    7   10   17    179.974
  23    7   10   16      0.026
  23    7   10   17    179.974
   3    8   11    1      0.026
   3    8   11   26    179.974
   3    8   11   27    179.974
   6    8   11    1    179.974
   6    8   11   26      0.026
   6    8   11   27      0.026
  24    8   11    1    180.000
  24    8   11   26    180.000
  24    8   11   27    180.000
   2    9   13   28    179.974
   2    9   13   29    179.974
   2    9   13   30      0.026
  14    9   13   28    179.974
  14    9   13   29    179.974
  14    9   13   30      0.026
  15    9   13   28      0.026
  15    9   13   29      0.026
  15    9   13   30    179.974
   2    9   14   31    179.974
   2    9   14   32    179.974
   2    9   14   33      0.026
  13    9   14   31      0.026
  13    9   14   32      0.026
  13    9   14   33    179.974
  15    9   14   31    179.974
  15    9   14   32    179.974
  15    9   14   33      0.026
   2    9   15   34      0.026
   2    9   15   35      0.026
   2    9   15   36    179.974
  13    9   15   34    179.974
  13    9   15   35    179.974
  13    9   15   36      0.026
  14    9   15   34      0.026
  14    9   15   35      0.026
  14    9   15   36    179.974
   7   10   16   18    179.974
   7   10   16   37      0.026
  17   10   16   18      0.026
  17   10   16   37    179.974
   7   10   17   19    179.974
   7   10   17   38      0.026
  16   10   17   19      0.026
  16   10   17   38    179.974
  10   16   18   20      0.026
  10   16   18   40    179.974
  37   16   18   20    179.974
  37   16   18   40      0.026
  10   17   19   20      0.026
  10   17   19   41    179.974
  38   17   19   20    179.974
  38   17   19   41      0.026
  16   18   20   19      0.026
  16   18   20   42    179.974
  40   18   20   19    179.974
  40   18   20   42      0.026
  17   19   20   18      0.026
  17   19   20   42    179.974
  41   19   20   18    179.974
  41   19   20   42      0.026


CHIRAL ATOMS
  41   19   20   42      0.026
  41   19   20   42      0.026