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1,4-Bis[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid
1,4-Bis[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid ID: API-9434
CAS:181995-79-3
Supplier:APIchem

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SMILES:C1CN(CC(N1C(=O)OC(C)(C)C)C(=O)O)C(=O)OC(C)(C)C	ChemMol.com
FORMULA: C15H26N2O6
MASS: 330.3767
EXACT MASS: 330.1790866
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   N   3    1.4242     0.8209     0.0000 
   C   4    1.6458     1.4241     0.8208     0.0000 
   C   5    1.4241     1.6458     1.4242     0.8250     0.0000 
   N   6    0.8250     1.4313     1.6500     1.4313     0.8249     0.0000 
   C   7    2.1755     1.4203     0.8250     1.4281     2.1807     2.4750 
   O   8    2.8487     2.1708     1.4245     1.6498     2.4747     2.9746 
   O   9    2.4668     1.6418     1.4344     2.1867     2.8585     2.9749 
   C  10    3.2957     2.4707     2.1922     2.8676     3.6028     3.7859 
   C  11    3.7753     2.9713     2.8676     3.6048     4.2917     4.3687 
   C  12    3.7742     2.9661     2.4804     2.9843     3.7885     4.1303 
   C  13    4.1198     3.2948     2.9805     3.6018     4.3692     4.5968 
   C  14    2.1737     2.4684     2.1777     1.4299     0.8226     1.4213 
   O  15    2.8483     2.9684     2.4721     1.6513     1.4242     2.1744 
   O  16    2.4613     2.9637     2.8486     2.1805     1.4245     1.6363 
   C  17    1.4274     2.1833     2.4750     2.1884     1.4352     0.8250 
   O  18    1.6444     2.4694     2.9671     2.8558     2.1822     1.4246 
   O  19    2.1878     2.8657     2.9825     2.4887     1.6637     1.4344 
   C  20    2.8669     3.6073     3.7919     3.3175     2.4925     2.1922 
   C  21    3.6053     4.2990     4.3791     3.8013     2.9944     2.8677 
   C  22    2.9812     3.7879     4.1305     3.7913     2.9855     2.4805 
   C  23    3.6000     4.3718     4.6016     4.1416     3.3166     2.9804 

              C   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.8203     0.0000 
   O   9    0.8316     1.4313     0.0000 
   C  10    1.4395     1.6599     0.8289     0.0000 
   C  11    2.1935     2.4848     1.4333     0.8248     0.0000 
   C  12    1.6554     1.4415     1.4271     0.8203     1.4248     0.0000 
   C  13    2.1886     2.1877     1.6530     0.8242     0.8330     0.8138 
   C  14    2.8580     2.9802     3.5989     4.2974     5.0263     4.3804 
   O  15    2.9797     2.8711     3.7903     4.3847     5.1693     4.3125 
   O  16    3.5913     3.7822     4.2829     5.0222     5.7161     5.1613 
   C  17    3.3000     3.7829     3.7784     4.5964     5.1512     4.9552 
   O  18    3.7711     4.3574     4.1111     4.9399     5.3953     5.4014 
   O  19    3.7905     4.1384     4.3746     5.1676     5.7865     5.4288 
   C  20    4.6063     4.9672     5.1631     5.9664     6.5607     6.2503 
   C  21    5.1689     5.4328     5.7904     6.5710     7.2099     6.7817 
   C  22    4.9555     5.4183     5.4123     6.2360     6.7552     6.6107 
   C  23    5.4198     5.7912     5.9551     6.7653     7.3387     7.0674 

              C  13      C  14      O  15      O  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.0263     0.0000 
   O  15    5.0350     0.8221     0.0000 
   O  16    5.7770     0.8226     1.4248     0.0000 
   C  17    5.4115     1.6502     2.4723     1.4224     0.0000 
   O  18    5.7641     2.4705     3.2926     2.1751     0.8203     0.0000 
   O  19    5.9629     1.4363     2.1841     0.8236     0.8317     1.4313 
   C  20    6.7688     2.1962     2.8652     1.4405     1.4395     1.6599 
   C  21    7.3543     2.4940     2.9881     1.6714     2.1935     2.4848 
   C  22    7.0551     2.8634     3.5964     2.1853     1.6555     1.4415 
   C  23    7.5727     2.9912     3.6091     2.2006     2.1885     2.1876 

              O  19      C  20      C  21      C  22      C  23
              -------------------------------------------------------
   O  19    0.0000 
   C  20    0.8288     0.0000 
   C  21    1.4333     0.8249     0.0000 
   C  22    1.4271     0.8203     1.4248     0.0000 
   C  23    1.6529     0.8242     0.8330     0.8137     0.0000 



ATOMIC CHARGES
   C   1    0.1188447917
   C   2    0.1183746495
   N   3   -0.2419748261
   C   4    0.1282430405
   C   5    0.2016532508
   N   6   -0.2339712124
   C   7    0.4047555748
   O   8   -0.2261954527
   O   9   -0.4417870770
   C  10    0.1378299128
   C  11    0.0437415187
   C  12    0.0437415187
   C  13    0.0437415187
   C  14    0.3842936777
   O  15   -0.2437496778
   O  16   -0.2437496778
   C  17    0.4051198723
   O  18   -0.2261852330
   O  19   -0.4417807401
   C  20    0.1378300137
   C  21    0.0437415191
   C  22    0.0437415191
   C  23    0.0437415191


BOND ANGLES
   2    1    6   C3   C3  Nam    120.329
   1    2    3   C3   C3  Nam    119.835
   4    3    7   C3  Nam   C2    120.387
   2    3    4   C3  Nam   C3    120.327
   2    3    7   C3  Nam   C2    119.286
   3    4    5  Nam   C3   C3    119.838
   4    5    6   C3   C3  Nam    120.332
   4    5   14   C3   C3  Cac    120.427
   6    5   14  Nam   C3  Cac    119.240
   5    6   17   C3  Nam   C2    120.881
   1    6    5   C3  Nam   C3    119.339
   1    6   17   C3  Nam   C2    119.780
   8    7    9   O2   C2   O3    120.098
   3    7    8  Nam   C2   O2    119.949
   3    7    9  Nam   C2   O3    119.953
   7    9   10   C2   O3   C3    120.199
   9   10   11   O3   C3   C3    120.154
   9   10   12   O3   C3   C3    119.841
   9   10   13   O3   C3   C3    179.163
  11   10   12   C3   C3   C3    120.006
  11   10   13   C3   C3   C3     60.683
  12   10   13   C3   C3   C3     59.323
  15   14   16 O.co2  Cac O.co2    120.060
   5   14   15   C3  Cac O.co2    119.986
   5   14   16   C3  Cac O.co2    119.954
   6   17   18  Nam   C2   O2    119.957
   6   17   19  Nam   C2   O3    119.951
  18   17   19   O2   C2   O3    120.092
  17   19   20   C2   O3   C3    120.202
  19   20   21   O3   C3   C3    120.157
  19   20   22   O3   C3   C3    119.850
  19   20   23   O3   C3   C3    179.164
  21   20   22   C3   C3   C3    119.994
  21   20   23   C3   C3   C3     60.679
  22   20   23   C3   C3   C3     59.314


TORSION ANGLES
   8    7    9   10      0.026
   3    7    9   10    179.974
   7    9   10   11    179.974
   7    9   10   12      0.026
   7    9   10   13      0.026
   7    3    4    5    179.974
   2    3    4    5      0.026
   3    4    5    6      0.026
   3    4    5   14    179.974
   4    5    6   17    179.974
   4    5    6    1      0.026
  14    5    6   17      0.026
  14    5    6    1    179.974
   4    5   14   15      0.026
   4    5   14   16    179.974
   6    5   14   15    179.974
   6    5   14   16      0.026
   4    3    7    8      0.026
   4    3    7    9    179.974
   2    3    7    8    179.974
   2    3    7    9      0.026
   5    6   17   18    179.974
   5    6   17   19      0.026
   1    6   17   18      0.026
   1    6   17   19    179.974
   6    1    2    3      0.026
   2    1    6    5      0.026
   2    1    6   17    179.974
   1    2    3    4      0.026
   1    2    3    7    179.974
   6   17   19   20    179.974
  18   17   19   20      0.026
  17   19   20   21    179.974
  17   19   20   22      0.026
  17   19   20   23      0.026


CHIRAL ATOMS
  17   19   20   23      0.026


COMMENTS
t-butyloxycarbonyl