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1-(tert-butoxycarbonyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
1-(tert-butoxycarbonyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
ID: BP-11950
Supplier:BroadPharm

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SMILES:n1c(cn(n1)C1CN(C(C1)C(=O)O)C(=O)OC(C)(C)C)c1ccccc1	
FORMULA: C18H22N4O4
MASS: 358.3917
EXACT MASS: 358.1641052
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6001     0.0000 
   C   3    0.9709     0.6000     0.0000 
   N   4    0.9708     0.9708     0.6000     0.0000 
   N   5    0.6000     0.9709     0.9709     0.6001     0.0000 
   C   6    1.5505     1.5505     1.0674     0.5979     1.0674     0.0000 
   C   7    2.0319     1.8830     1.3033     1.0674     1.6252     0.6000 
   N   8    2.5171     2.4445     1.8830     1.5505     2.0319     0.9708 
   C   9    2.4445     2.5171     2.0319     1.5505     1.8830     0.9708 
   C  10    1.8830     2.0319     1.6252     1.0674     1.3033     0.6001 
   C  11    3.0978     2.9792     2.3962     2.1272     2.6281     1.5627 
   O  12    3.5350     3.4837     2.9190     2.5779     3.0171     1.9853 
   C  13    4.1032     4.0145     3.4346     3.1379     3.6002     2.5536 
   C  14    4.5625     4.5229     3.9566     3.6121     4.0296     3.0167 
   C  15    1.0674     0.5980     1.0674     1.5506     1.5506     2.1082 
   O  16    3.3211     3.0971     2.4973     2.3664     2.9262     1.8753 
   C  17    4.2744     4.1028     3.5059     3.3047     3.8233     2.7560 
   C  18    4.0147     4.0144     3.4666     3.0800     3.4671     2.4821 
   C  19    1.2511     1.0375     1.6044     1.9972     1.8345     2.5854 
   C  20    1.8509     1.5855     2.1059     2.5562     2.4312     3.1321 
   C  21    2.2047     1.7979     2.2047     2.7377     2.7377     3.2705 
   C  22    2.1060     1.5855     1.8509     2.4312     2.5563     2.9080 
   C  23    1.6044     1.0374     1.2510     1.8344     1.9972     2.3087 
   C  24    2.9497     3.0801     2.6191     2.1093     2.3637     1.5522 
   O  25    3.0794     3.3147     2.9294     2.3644     2.4795     1.8843 
   O  26    3.4465     3.5080     2.9961     2.5478     2.8783     1.9575 

              C   7      N   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.6000     0.0000 
   C   9    0.9709     0.6001     0.0000 
   C  10    0.9709     0.9709     0.6000     0.0000 
   C  11    1.0962     0.6000     1.0393     1.5385     0.0000 
   O  12    1.6204     1.0392     1.2000     1.7912     0.6000     0.0000 
   C  13    2.1325     1.5874     1.8000     2.3901     1.0392     0.6000 
   C  14    2.6555     2.0784     2.1633     2.7630     1.5874     1.0392 
   C  15    2.3635     2.9493     3.0790     2.6175     3.4483     3.9830 
   O  16    1.3024     1.0374     1.5856     2.0056     0.5979     1.0374 
   C  17    2.2454     1.7989     2.1619     2.7144     1.1989     1.0374 
   C  18    2.1836     1.5870     1.5878     2.1845     1.1990     0.5990 
   C  19    2.9068     3.4781     3.5477     3.0399     4.0006     4.5169 
   C  20    3.4023     3.9884     4.1012     3.6127     4.4843     5.0221 
   C  21    3.4407     4.0398     4.2365     3.8043     4.4830     5.0501 
   C  22    2.9958     3.5946     3.8526     3.4761     3.9979     4.5789 
   C  23    2.4183     3.0183     3.2570     2.8761     3.4466     4.0182 
   C  24    1.5534     1.0709     0.6002     1.0679     1.2559     1.1052 
   O  25    2.0334     1.6269     1.0689     1.3042     1.8536     1.6496 
   O  26    1.7833     1.1975     1.0031     1.5774     1.0710     0.6576 

              C  13      C  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6000     0.0000 
   C  15    4.4874     5.0190     0.0000 
   O  16    1.1989     1.7989     3.4909     0.0000 
   C  17    0.5979     1.0374     4.5203     1.0392     0.0000 
   C  18    0.5980     0.5990     4.5338     1.5843     1.1959     0.0000 
   C  19    5.0389     5.5558     0.6000     4.0734     5.0969     5.0515 
   C  20    5.5229     6.0577     1.0392     4.5027     5.5379     5.5724 
   C  21    5.5101     6.0702     1.2000     4.4216     5.4602     5.6235 
   C  22    5.0108     5.5831     1.0392     3.8915     4.9263     5.1636 
   C  23    4.4715     5.0340     0.6000     3.3855     4.4246     4.5964 
   C  24    1.6528     1.8590     3.6537     1.8536     2.1426     1.2602 
   O  25    2.1426     2.2262     3.9076     2.4515     2.6766     1.6528 
   O  26    1.1070     1.2612     4.0570     1.6274     1.6513     0.6627 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.5999     0.0000 
   C  21    1.0392     0.6000     0.0000 
   C  22    1.2000     1.0392     0.6000     0.0000 
   C  23    1.0392     1.2000     1.0393     0.6001     0.0000 
   C  24    4.1002     4.6654     4.8226     4.4492     3.8523     0.0000 
   O  25    4.2942     4.8801     5.1011     4.7803     4.1802     0.5979 
   O  26    4.5426     5.0873     5.1914     4.7723     4.1867     0.5979 

              O  25      O  26
              ----------------------
   O  25    0.0000 
   O  26    1.0356     0.0000 



ATOMIC CHARGES
   N   1   -0.1287426678
   C   2    0.1231726167
   C   3    0.1175338407
   N   4   -0.2303881618
   N   5   -0.0638138671
   C   6    0.1289895281
   C   7    0.1215870425
   N   8   -0.2350725471
   C   9    0.1835676154
   C  10    0.0577079175
   C  11    0.4050872145
   O  12   -0.4417810374
   C  13    0.1378300119
   C  14    0.0437415191
   C  15    0.0209873221
   O  16   -0.2261857096
   C  17    0.0437415191
   C  18    0.0437415191
   C  19    0.0016043240
   C  20    0.0000499780
   C  21    0.0000012370
   C  22    0.0000499780
   C  23    0.0016043240
   C  24    0.3826153418
   O  25   -0.2438144294
   O  26   -0.2438144294


BOND ANGLES
   2    1    5  Car  Nar  Nar    108.000
   1    2   15  Nar  Car  Car    125.992
   3    2   15  Car  Car  Car    126.008
   1    2    3  Nar  Car  Car    108.000
   2    3    4  Car  Car  Nar    108.003
   3    4    5  Car  Nar  Nar    108.000
   3    4    6  Car  Nar   C3    126.003
   5    4    6  Nar  Nar   C3    125.997
   1    5    4  Nar  Nar  Nar    107.997
   4    6    7  Nar   C3   C3    126.003
   4    6   10  Nar   C3   C3    125.997
   7    6   10   C3   C3   C3    108.000
   6    7    8   C3   C3  Nam    108.003
   7    8    9   C3  Nam   C3    108.000
   7    8   11   C3  Nam   C2    131.999
   9    8   11   C3  Nam   C2    120.001
   8    9   10  Nam   C3   C3    108.000
   8    9   24  Nam   C3  Cac    126.299
  10    9   24   C3   C3  Cac    125.701
   6   10    9   C3   C3   C3    107.997
   8   11   12  Nam   C2   O3    119.999
   8   11   16  Nam   C2   O2    120.001
  12   11   16   O3   C2   O2    120.001
  11   12   13   C2   O3   C3    119.999
  12   13   14   O3   C3   C3    119.999
  12   13   17   O3   C3   C3    120.001
  12   13   18   O3   C3   C3     59.999
  14   13   17   C3   C3   C3    120.001
  14   13   18   C3   C3   C3     59.999
  17   13   18   C3   C3   C3    179.974
   2   15   19  Car  Car  Car    120.010
   2   15   23  Car  Car  Car    119.984
  19   15   23  Car  Car  Car    120.005
  15   19   20  Car  Car  Car    120.008
  19   20   21  Car  Car  Car    119.997
  20   21   22  Car  Car  Car    120.005
  21   22   23  Car  Car  Car    119.997
  15   23   22  Car  Car  Car    119.989
   9   24   25   C3  Cac O.co2    126.299
   9   24   26   C3  Cac O.co2    113.705
  25   24   26 O.co2  Cac O.co2    119.996


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


CHIRAL ATOMS
   1    2    3    4      0.026
   1    2    3    4      0.026