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2-(4-tert-butoxycarbonylmorpholin-3-yl)acetic acid
2-(4-tert-butoxycarbonylmorpholin-3-yl)acetic acid ID: AN-27130
CAS:859155-89-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O1CC(N(CC1)C(=O)OC(C)(C)C)CC(=O)O	22487663
FORMULA: C11H19NO5
MASS: 245.2723
EXACT MASS: 245.1263227
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.6056     0.0000 
   O   3    3.6055     1.7321     0.0000 
   O   4    4.0000     4.5826     3.0000     0.0000 
   O   5    2.6457     4.5826     3.4641     1.7321     0.0000 
   N   6    2.0000     1.7321     1.7320     3.4641     2.9999     0.0000 
   C   7    1.7320     2.6458     2.0000     2.6458     2.0000     1.0000 
   C   8    1.0000     3.4641     3.0000     3.0000     1.7320     1.7320 
   C   9    1.7321     2.0000     2.6458     4.3590     3.6055     1.0001 
   C  10    2.6457     3.0000     1.7320     1.7321     1.7320     1.7320 
   C  11    1.0001     3.0000     3.4641     4.5826     3.4641     1.7321 
   C  12    4.5826     1.0000     2.0000     5.0001     5.2915     2.6458 
   C  13    3.0000     1.0001     1.0000     3.6055     3.6055     1.0000 
   C  14    5.5678     2.0000     2.6458     5.5678     6.0828     3.6056 
   C  15    4.8716     1.4142     2.9094     5.8874     5.9940     3.1197 
   C  16    4.5020     1.4142     1.2393     4.1642     4.6981     2.5036 
   C  17    2.9999     4.0000     2.6457     1.0001     1.0000     2.6457 
   H  18    2.2901     2.2146     1.3800     2.6009     2.3715     0.8743 
   H  19    1.0812     4.0761     3.5889     3.1671     1.6278     2.3451 
   H  20    1.5968     3.7220     2.9561     2.4267     1.1266     2.0295 
   H  21    2.3451     1.4332     2.4059     4.5430     4.0023     1.0813 
   H  22    2.0295     2.1943     3.1512     4.9779     4.1712     1.5968 
   H  23    3.2656     3.1671     1.6278     1.4156     2.0295     2.1828 
   H  24    2.8113     2.4267     1.1267     2.1829     2.3450     1.4155 
   H  25    1.5968     2.9560     3.7220     5.1331     4.0760     2.0295 
   H  26    1.0813     3.5889     4.0761     4.9969     3.7220     2.3451 
   H  27    3.8823     1.0698     0.8248     3.8242     4.1828     1.8848 
   H  28    4.5627     1.9038     1.0063     3.6872     4.4046     2.6112 
   H  29    5.4495     1.9038     3.1763     6.1762     6.4244     3.6355 
   H  30    5.1411     1.9038     3.4981     6.4541     6.4690     3.5257 
   H  31    4.3054     1.0698     2.7584     5.6520     5.5993     2.6489 
   H  32    5.5055     2.0939     2.2884     5.1005     5.7523     3.5086 
   H  33    6.1810     2.6200     3.1408     5.9770     6.6018     4.2101 
   H  34    5.6972     2.0939     3.0875     6.0625     6.4560     3.8024 
   H  35    5.1218     1.9038     1.7777     4.5634     5.2360     3.1229 
   H  36    4.3433     5.1928     3.6200     0.6200     1.8397     4.0130 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7321     2.0000     0.0000 
   C  10    1.0000     1.7320     2.6458     0.0000 
   C  11    2.0000     1.7321     1.0000     3.0000     0.0000 
   C  12    3.4641     4.3589     3.0000     3.6056     4.0000     0.0000 
   C  13    1.7320     2.6457     1.7321     2.0000     2.6458     1.7321 
   C  14    4.3589     5.2915     4.0000     4.3589     5.0000     1.0000 
   C  15    4.0576     4.8440     3.1623     4.3814     4.1231     1.0000 
   C  16    3.0880     4.0664     3.1623     2.9671     4.1231     1.0000 
   C  17    1.7320     2.0000     3.4641     1.0000     3.6055     4.5826 
   H  18    0.6200     1.6200     1.8397     0.8743     2.3716     2.9436 
   H  19    1.5967     0.6200     2.5068     2.1829     2.0295     4.9779 
   H  20    1.0812     0.6200     2.5069     1.4155     2.3452     4.5429 
   H  21    2.0295     2.5068     0.6200     2.8113     1.5967     2.4267 
   H  22    2.3451     2.5068     0.6199     3.2656     1.0812     3.1671 
   H  23    1.5967     2.3450     3.1512     0.6199     3.5888     3.6167 
   H  24    1.0812     2.0295     2.4060     0.6199     2.9561     2.9899 
   H  25    2.5068     2.3451     1.0812     3.4977     0.6199     3.9399 
   H  26    2.5068     2.0295     1.5967     3.4977     0.6200     4.5875 
   H  27    2.4901     3.4584     2.5815     2.4675     3.5248     1.1766 
   H  28    3.0021     4.0016     3.4095     2.6845     4.3156     1.6200 
   H  29    4.5353     5.3674     3.7556     4.7624     4.7270     1.1766 
   H  30    4.4985     5.2189     3.4095     4.9033     4.3156     1.6200 
   H  31    3.6234     4.3461     2.5815     4.0596     3.5248     1.1766 
   H  32    4.1517     5.1222     4.0478     4.0203     5.0383     1.1766 
   H  33    4.9340     5.8809     4.6200     4.8708     5.6200     1.6200 
   H  34    4.6403     5.5256     4.0478     4.7546     5.0383     1.1766 
   H  35    3.6933     4.6776     3.7556     3.5055     4.7270     1.1766 
   H  36    3.1408     3.3533     4.8708     2.2901     5.0105     5.6200 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6458     0.0000 
   C  15    2.3942     1.4142     0.0000 
   C  16    1.5060     1.4142     2.0000     0.0000 
   C  17    2.9999     5.2915     5.3785     3.8822     0.0000 
   H  18    1.2346     3.7980     3.6234     2.4901     1.8396     0.0000 
   H  19    3.2657     5.9114     5.4468     4.6788     2.1943     2.2128 
   H  20    2.8113     5.4243     5.1307     4.1174     1.4331     1.6309 
   H  21    1.4156     3.4240     2.5426     2.7042     3.7220     1.9445 
   H  22    2.1829     4.1528     3.1320     3.5002     4.0760     2.4530 
   H  23    2.1943     4.2580     4.4804     2.8438     1.0812     1.3134 
   H  24    1.4332     3.7403     3.7866     2.3537     1.5967     0.5869 
   H  25    2.8113     4.9302     3.9117     4.2123     4.1712     2.7883 
   H  26    3.2657     5.5866     4.6499     4.7402     4.0023     2.9379 
   H  27    0.8901     1.9038     2.0939     0.6200     3.4258     1.9062 
   H  28    1.6788     1.9038     2.6200     0.6200     3.5215     2.3826 
   H  29    2.8243     1.0698     0.6200     2.0939     5.7474     4.0576 
   H  30    2.9036     1.9038     0.6200     2.6200     5.9032     4.1111 
   H  31    2.0632     1.9038     0.6200     2.0939     5.0589     3.2499 
   H  32    2.5121     0.6200     1.9038     1.0698     4.9080     3.5583 
   H  33    3.2380     0.6200     1.9038     1.9038     5.7745     4.3589 
   H  34    2.9083     0.6200     1.0698     1.9038     5.7166     4.1179 
   H  35    2.1242     1.0698     2.0939     0.6200     4.3791     3.0880 
   H  36    4.2100     6.1810     6.5053     4.7802     1.4158     3.1644 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.0556     2.9499     0.0000 
   H  22    2.9498     3.0556     0.7971     0.0000 
   H  23    2.7656     1.9784     3.2325     3.7661     0.0000 
   H  24    2.5702     1.8727     2.4433     3.0114     0.7970     0.0000 
   H  25    2.6462     2.9532     1.5278     0.7846     4.0617     3.3739 
   H  26    2.1561     2.6463     2.1652     1.5278     4.1032     3.5152 
   H  27    4.0735     3.5371     2.1679     2.9635     2.4415     1.8475 
   H  28    4.5940     3.9588     3.0332     3.8253     2.4487     2.1064 
   H  29    5.9779     5.6156     3.1380     3.7480     4.7926     4.1514 
   H  30    5.8054     5.5545     2.7976     3.2676     5.0412     4.3232 
   H  31    4.9366     4.6778     1.9625     2.5180     4.2364     3.4945 
   H  32    5.7375     5.1867     3.5172     4.2880     3.8470     3.4127 
   H  33    6.5001     5.9895     4.0430     4.7670     4.7187     4.2573 
   H  34    6.1433     5.7195     3.4417     4.1077     4.7150     4.1354 
   H  35    5.2876     4.7078     3.2703     4.0607     3.3141     2.9044 
   H  36    3.4185     2.7466     5.0943     5.4857     2.0285     2.7806 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    3.6471     4.1438     0.0000 
   H  28    4.4861     4.9352     0.8768     0.0000 
   H  29    4.5291     5.2619     2.3532     2.6924     0.0000 
   H  30    4.0211     4.7940     2.6924     3.2400     0.8768     0.0000 
   H  31    3.2954     4.0402     2.0000     2.6924     1.2400     0.8768 
   H  32    5.0447     5.6443     1.6640     1.4142     1.6640     2.4531 
   H  33    5.5460     6.2062     2.4531     2.2910     1.4142     2.2910 
   H  34    4.8923     5.5975     2.2910     2.4531     0.5374     1.4142 
   H  35    4.7911     5.3419     1.2400     0.8768     2.0000     2.6924 
   H  36    5.5835     5.3795     4.4442     4.2942     6.7962     7.0696 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.2910     0.0000 
   H  33    2.4531     0.8768     0.0000 
   H  34    1.6640     1.2400     0.8768     0.0000 
   H  35    2.3532     0.5374     1.4142     1.6640     0.0000 
   H  36    6.2625     5.7056     6.5813     6.6801     5.1691     0.0000 




ATOMIC CHARGES
   O   1   -0.3763723591
   O   2   -0.4445242092
   O   3   -0.2262258783
   O   4   -0.4805669859
   O   5   -0.2509513069
   N   6   -0.2594746637
   C   7    0.0625452828
   C   8    0.0669086591
   C   9    0.0416254981
   C  10    0.0655810536
   C  11    0.0635919737
   C  12    0.1067900104
   C  13    0.4037512522
   C  14   -0.0253133078
   C  15   -0.0253133078
   C  16   -0.0253133078
   C  17    0.3065613254
   H  18    0.0529442392
   H  19    0.0578347610
   H  20    0.0578347610
   H  21    0.0488222153
   H  22    0.0488222153
   H  23    0.0396567340
   H  24    0.0396567340
   H  25    0.0575360402
   H  26    0.0575360402
   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    0.2950519416


BOND ANGLES
   8    1   11   C3   O3   C3    120.001
  12    2   13   C3   O3   C2    119.998
  17    4   36   C2   O3   HO    120.000
   7    6    9   C3  Nam   C3    120.001
   7    6   13   C3  Nam   C2    120.001
   9    6   13   C3  Nam   C2    119.998
   6    7    8  Nam   C3   C3    120.001
   6    7   10  Nam   C3   C3    119.999
   6    7   18  Nam   C3   HC     59.999
   8    7   10   C3   C3   C3    120.001
   8    7   18   C3   C3   HC    179.974
  10    7   18   C3   C3   HC     59.999
   1    8    7   O3   C3   C3    120.001
   1    8   19   O3   C3   HC     79.995
   1    8   20   O3   C3   HC    160.002
   7    8   19   C3   C3   HC    160.004
   7    8   20   C3   C3   HC     79.997
  19    8   20   HC   C3   HC     80.007
   6    9   11  Nam   C3   C3    119.998
   6    9   21  Nam   C3   HC     79.998
   6    9   22  Nam   C3   HC    160.007
  11    9   21   C3   C3   HC    160.004
  11    9   22   C3   C3   HC     79.995
  21    9   22   HC   C3   HC     80.009
   7   10   17   C3   C3   C2    119.999
   7   10   23   C3   C3   HC    160.002
   7   10   24   C3   C3   HC     80.000
  17   10   23   C2   C3   HC     80.000
  17   10   24   C2   C3   HC    160.002
  23   10   24   HC   C3   HC     80.002
   1   11    9   O3   C3   C3    119.998
   1   11   25   O3   C3   HC    160.007
   1   11   26   O3   C3   HC     79.998
   9   11   25   C3   C3   HC     79.995
   9   11   26   C3   C3   HC    160.004
  25   11   26   HC   C3   HC     80.009
   2   12   14   O3   C3   C3    179.974
   2   12   15   O3   C3   C3     90.000
   2   12   16   O3   C3   C3     90.000
  14   12   15   C3   C3   C3     90.000
  14   12   16   C3   C3   C3     90.000
  15   12   16   C3   C3   C3    179.974
   2   13    3   O3   C2   O2    120.001
   2   13    6   O3   C2  Nam    119.998
   3   13    6   O2   C2  Nam    120.001
  12   14   32   C3   C3   HC     90.000
  12   14   33   C3   C3   HC    179.974
  12   14   34   C3   C3   HC     90.000
  32   14   33   HC   C3   HC     90.000
  32   14   34   HC   C3   HC    179.974
  33   14   34   HC   C3   HC     90.000
  12   15   29   C3   C3   HC     90.000
  12   15   30   C3   C3   HC    179.974
  12   15   31   C3   C3   HC     90.000
  29   15   30   HC   C3   HC     90.000
  29   15   31   HC   C3   HC    179.974
  30   15   31   HC   C3   HC     90.000
  12   16   27   C3   C3   HC     90.000
  12   16   28   C3   C3   HC    179.974
  12   16   35   C3   C3   HC     90.000
  27   16   28   HC   C3   HC     90.000
  27   16   35   HC   C3   HC    179.974
  28   16   35   HC   C3   HC     90.000
   4   17    5   O3   C2   O2    119.998
   4   17   10   O3   C2   C3    120.001
   5   17   10   O2   C2   C3    120.001


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


CHIRAL ATOMS
  15   12   16   35    180.000