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(3S)-4-tert-butoxycarbonylmorpholine-3-carboxylic acid
(3S)-4-tert-butoxycarbonylmorpholine-3-carboxylic acid ID: AN-7136
CAS:783350-37-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O1C[C@H](N(CC1)C(=O)OC(C)(C)C)C(=O)O	1512537
FORMULA: C10H17NO5
MASS: 231.2457
EXACT MASS: 231.1106726
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    3.6055     1.7320     0.0000 
   O   4    3.0000     4.0000     2.6458     0.0000 
   O   5    3.4641     2.6457     1.0000     1.7321     0.0000 
   N   6    2.0000     1.7320     1.7320     2.6458     2.0000     0.0000 
   C   7    1.7320     2.6457     2.0000     1.7321     1.7320     1.0000 
   C   8    1.7320     2.0000     2.6457     3.4641     2.9999     1.0000 
   C   9    1.0000     3.4641     3.0000     2.0000     2.6457     1.7320 
   C  10    1.0000     3.0000     3.4641     3.6055     3.6055     1.7320 
   C  11    4.5826     1.0000     2.0000     4.5826     2.9999     2.6457 
   C  12    3.0000     1.0000     1.0000     3.0000     1.7320     1.0000 
   C  13    2.6457     2.9999     1.7320     1.0001     1.0000     1.7320 
   C  14    5.5678     2.0000     2.6457     5.2915     3.6055     3.6055 
   C  15    4.8715     1.4142     2.9093     5.3785     3.8982     3.1196 
   C  16    4.5020     1.4142     1.2393     3.8822     2.1917     2.5036 
   H  17    2.2901     2.2145     1.3800     1.8397     1.2346     0.8743 
   H  18    2.3451     1.4332     2.4059     3.7221     2.9561     1.0813 
   H  19    2.0295     2.1944     3.1512     4.0761     3.5888     1.5968 
   H  20    1.0813     4.0761     3.5889     2.1943     3.1512     2.3451 
   H  21    1.5968     3.7220     2.9561     1.4332     2.4059     2.0295 
   H  22    1.5968     2.9561     3.7220     4.1713     4.0023     2.0295 
   H  23    1.0813     3.5889     4.0761     4.0024     4.1712     2.3451 
   H  24    5.5055     2.0939     2.2883     4.9080     3.1879     3.5086 
   H  25    6.1810     2.6200     3.1407     5.7745     4.0600     4.2100 
   H  26    5.6972     2.0939     3.0874     5.7166     4.0750     3.8024 
   H  27    5.4494     1.9038     3.1762     5.7474     4.1761     3.6354 
   H  28    5.1410     1.9038     3.4980     5.9032     4.4768     3.5256 
   H  29    4.3054     1.0698     2.7583     5.0589     3.7041     2.6488 
   H  30    3.8823     1.0698     0.8248     3.4258     1.8243     1.8848 
   H  31    4.5627     1.9038     1.0063     3.5215     1.7907     2.6112 
   H  32    5.1218     1.9038     1.7777     4.3791     2.6548     3.1229 
   H  33    3.6200     4.3433     2.8292     0.6200     1.8397     3.1408 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    3.4641     3.0000     4.3589     4.0000     0.0000 
   C  12    1.7320     1.7320     2.6457     2.6457     1.7320     0.0000 
   C  13    1.0000     2.6457     1.7320     2.9999     3.6055     2.0000 
   C  14    4.3589     4.0000     5.2915     5.0000     1.0000     2.6457 
   C  15    4.0576     3.1623     4.8439     4.1231     1.0000     2.3942 
   C  16    3.0880     3.1623     4.0664     4.1231     1.0000     1.5060 
   H  17    0.6200     1.8396     1.6200     2.3715     2.9435     1.2346 
   H  18    2.0295     0.6200     2.5068     1.5967     2.4267     1.4156 
   H  19    2.3451     0.6200     2.5068     1.0812     3.1671     2.1829 
   H  20    1.5967     2.5068     0.6200     2.0295     4.9779     3.2657 
   H  21    1.0812     2.5068     0.6200     2.3451     4.5429     2.8113 
   H  22    2.5068     1.0812     2.3451     0.6200     3.9399     2.8113 
   H  23    2.5068     1.5967     2.0295     0.6200     4.5875     3.2657 
   H  24    4.1517     4.0478     5.1222     5.0383     1.1766     2.5121 
   H  25    4.9340     4.6200     5.8808     5.6200     1.6200     3.2380 
   H  26    4.6402     4.0478     5.5256     5.0383     1.1766     2.9083 
   H  27    4.5352     3.7556     5.3673     4.7270     1.1766     2.8242 
   H  28    4.4984     3.4095     5.2188     4.3156     1.6200     2.9035 
   H  29    3.6233     2.5815     4.3461     3.5248     1.1766     2.0631 
   H  30    2.4900     2.5815     3.4584     3.5248     1.1766     0.8901 
   H  31    3.0021     3.4095     4.0016     4.3156     1.6200     1.6788 
   H  32    3.6933     3.7556     4.6776     4.7270     1.1766     2.1242 
   H  33    2.2901     4.0130     2.6200     4.2100     4.8212     3.3533 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3589     0.0000 
   C  15    4.3813     1.4142     0.0000 
   C  16    2.9671     1.4142     2.0000     0.0000 
   H  17    0.8743     3.7979     3.6233     2.4900     0.0000 
   H  18    2.8113     3.4240     2.5426     2.7043     1.9445     0.0000 
   H  19    3.2656     4.1528     3.1320     3.5003     2.4530     0.7971 
   H  20    2.1828     5.9114     5.4468     4.6788     2.2128     3.0557 
   H  21    1.4155     5.4242     5.1306     4.1174     1.6309     2.9499 
   H  22    3.4977     4.9303     3.9117     4.2124     2.7883     1.5278 
   H  23    3.4977     5.5866     4.6498     4.7402     2.9379     2.1652 
   H  24    4.0203     0.6200     1.9038     1.0698     3.5582     3.5172 
   H  25    4.8707     0.6200     1.9038     1.9038     4.3589     4.0430 
   H  26    4.7545     0.6200     1.0698     1.9038     4.1178     3.4417 
   H  27    4.7624     1.0698     0.6200     2.0939     4.0576     3.1379 
   H  28    4.9032     1.9038     0.6200     2.6200     4.1110     2.7975 
   H  29    4.0596     1.9038     0.6200     2.0939     3.2498     1.9625 
   H  30    2.4674     1.9038     2.0939     0.6200     1.9062     2.1679 
   H  31    2.6845     1.9038     2.6200     0.6200     2.3826     3.0332 
   H  32    3.5054     1.0698     2.0939     0.6200     3.0880     3.2703 
   H  33    1.4158     5.4428     5.6786     4.0301     2.2901     4.2219 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9499     0.0000 
   H  21    3.0556     0.7971     0.0000 
   H  22    0.7846     2.6463     2.9532     0.0000 
   H  23    1.5278     2.1562     2.6463     0.7971     0.0000 
   H  24    4.2881     5.7375     5.1867     5.0447     5.6443     0.0000 
   H  25    4.7670     6.5001     5.9894     5.5460     6.2062     0.8768 
   H  26    4.1077     6.1433     5.7194     4.8923     5.5975     1.2400 
   H  27    3.7480     5.9779     5.6155     4.5291     5.2619     1.6640 
   H  28    3.2675     5.8054     5.5545     4.0211     4.7940     2.4531 
   H  29    2.5180     4.9366     4.6777     3.2954     4.0402     2.2910 
   H  30    2.9636     4.0735     3.5370     3.6472     4.1438     1.6640 
   H  31    3.8254     4.5940     3.9588     4.4862     4.9353     1.4142 
   H  32    4.0608     5.2876     4.7078     4.7911     5.3419     0.5374 
   H  33    4.6305     2.7951     2.0484     4.7658     4.6187     5.0047 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.4142     0.5374     0.0000 
   H  28    2.2910     1.4142     0.8768     0.0000 
   H  29    2.4531     1.6640     1.2400     0.8768     0.0000 
   H  30    2.4531     2.2910     2.3532     2.6924     2.0000     0.0000 
   H  31    2.2910     2.4531     2.6924     3.2400     2.6924     0.8768 
   H  32    1.4142     1.6640     2.0000     2.6924     2.3532     1.2400 
   H  33    5.8808     5.9135     5.9972     6.2315     5.4125     3.6457 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    3.5924     4.4679     0.0000 



ATOMIC CHARGES
   O   1   -0.3758226907
   O   2   -0.4445170585
   O   3   -0.2262143511
   O   4   -0.4792670560
   O   5   -0.2488172330
   N   6   -0.2495280339
   C   7    0.1490084575
   C   8    0.0421764810
   C   9    0.0767616028
   C  10    0.0636227464
   C  11    0.1067901192
   C  12    0.4041858859
   C  13    0.3278515526
   C  14   -0.0253133074
   C  15   -0.0253133074
   C  16   -0.0253133074
   H  17    0.0640810083
   H  18    0.0488351963
   H  19    0.0488351963
   H  20    0.0583833492
   H  21    0.0583833492
   H  22    0.0575363720
   H  23    0.0575363720
   H  24    0.0267782877
   H  25    0.0267782877
   H  26    0.0267782877
   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    0.2951140672


BOND ANGLES
   9    1   10   C3   O3   C3    119.999
  11    2   12   C3   O3   C2    120.001
  13    4   33   C2   O3   HO    120.000
   7    6    8   C3  Nam   C3    119.999
   7    6   12   C3  Nam   C2    120.001
   8    6   12   C3  Nam   C2    120.001
   6    7    9  Nam   C3   C3    120.001
   6    7   13  Nam   C3   C2    119.999
   6    7   17  Nam   C3   HC     59.999
   9    7   13   C3   C3   C2    120.001
   9    7   17   C3   C3   HC    179.974
  13    7   17   C2   C3   HC     59.999
   6    8   10  Nam   C3   C3    120.001
   6    8   18  Nam   C3   HC     80.004
   6    8   19  Nam   C3   HC    160.002
  10    8   18   C3   C3   HC    159.996
  10    8   19   C3   C3   HC     79.997
  18    8   19   HC   C3   HC     79.999
   1    9    7   O3   C3   C3    120.001
   1    9   20   O3   C3   HC     80.004
   1    9   21   O3   C3   HC    160.002
   7    9   20   C3   C3   HC    159.996
   7    9   21   C3   C3   HC     79.997
  20    9   21   HC   C3   HC     79.999
   1   10    8   O3   C3   C3    120.001
   1   10   22   O3   C3   HC    160.002
   1   10   23   O3   C3   HC     80.004
   8   10   22   C3   C3   HC     79.997
   8   10   23   C3   C3   HC    159.996
  22   10   23   HC   C3   HC     79.999
   2   11   14   O3   C3   C3    179.974
   2   11   15   O3   C3   C3     90.000
   2   11   16   O3   C3   C3     90.000
  14   11   15   C3   C3   C3     90.000
  14   11   16   C3   C3   C3     90.000
  15   11   16   C3   C3   C3    179.974
   2   12    3   O3   C2   O2    119.999
   2   12    6   O3   C2  Nam    120.001
   3   12    6   O2   C2  Nam    120.001
   4   13    5   O3   C2   O2    119.998
   4   13    7   O3   C2   C3    120.001
   5   13    7   O2   C2   C3    120.001
  11   14   24   C3   C3   HC     90.000
  11   14   25   C3   C3   HC    179.974
  11   14   26   C3   C3   HC     90.000
  24   14   25   HC   C3   HC     90.000
  24   14   26   HC   C3   HC    179.974
  25   14   26   HC   C3   HC     90.000
  11   15   27   C3   C3   HC     90.000
  11   15   28   C3   C3   HC    179.974
  11   15   29   C3   C3   HC     90.000
  27   15   28   HC   C3   HC     90.000
  27   15   29   HC   C3   HC    179.974
  28   15   29   HC   C3   HC     90.000
  11   16   30   C3   C3   HC     90.000
  11   16   31   C3   C3   HC    179.974
  11   16   32   C3   C3   HC     90.000
  30   16   31   HC   C3   HC     90.000
  30   16   32   HC   C3   HC    179.974
  31   16   32   HC   C3   HC     90.000


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


CHIRAL ATOMS
  15   11   16   32    180.000