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N-Cbz-L-4-Hydroxyproline methyl ester
N-Cbz-L-4-Hydroxyproline methyl ester
ID: BP-12081
CAS:64187-48-0
Supplier:BroadPharm

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SMILES:N1([C@H](C(=O)OC)C[C@H](C1)O)C(=O)OCc1ccccc1	
FORMULA: C14H17NO5
MASS: 279.2885
EXACT MASS: 279.1106726
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.0779     0.0000 
   C   3    1.0737     1.9153     0.0000 
   C   4    1.9288     1.0835     2.3479     0.0000 
   C   5    1.7355     1.0627     2.7740     1.9064     0.0000 
   C   6    1.0602     1.7313     1.9020     2.7817     1.7423     0.0000 
   O   7    1.8494     2.8671     1.0659     3.4096     3.5672     2.2258 
   O   8    1.8684     2.2548     1.0754     2.1579     3.2887     2.8681 
   C   9    1.7387     1.7339     2.7817     2.7826     1.0775     1.0873 
   O  10    2.2516     1.8690     2.1398     1.0841     2.8713     3.2830 
   C  11    2.8340     3.7675     1.8535     4.1096     4.5695     3.3023 
   O  12    2.8885     1.8702     3.4164     1.0726     2.2400     3.5831 
   O  13    2.7788     2.7755     3.7826     3.7833     1.9212     1.9282 
   C  14    3.7183     4.7233     2.8421     5.1565     5.4299     3.9694 
   C  15    3.7886     2.8535     4.1183     1.8610     3.3159     4.5848 
   C  16    3.8672     4.9366     3.2165     5.5576     5.4669     3.8286 
   C  17    4.6802     5.6350     3.7215     5.9439     6.4109     5.0166 
   C  18    4.9200     5.9945     4.2956     6.6356     6.4756     4.7924 
   C  19    5.5840     6.5832     4.6872     6.9627     7.2928     5.7894 
   C  20    5.6843     6.7385     4.9257     7.2677     7.3189     5.6908 

              O   7      O   8      C   9      O  10      C  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.8509     0.0000 
   C   9    3.2841     3.5867     0.0000 
   O  10    3.1567     1.4702     3.5834     0.0000 
   C  11    1.0768     2.1319     4.3550     3.5972     0.0000 
   O  12    4.4743     3.1820     3.2906     1.8729     5.1795     0.0000 
   O  13    4.1366     4.6426     1.0738     4.6400     5.2121     4.1418 
   C  14    1.8689     3.2151     5.0554     4.6795     1.0831     6.2289 
   C  15    5.1817     3.6269     4.3611     2.1617     5.7394     1.0762 
   C  16    2.1506     3.8571     4.8965     5.2641     1.8552     6.6182 
   C  17    2.8500     3.8649     6.0986     5.3251     1.8681     7.0061 
   C  18    3.2297     4.9123     5.8324     6.3340     2.8450     7.6947 
   C  19    3.7346     4.9180     6.8763     6.3841     2.8546     8.0309 
   C  20    3.8850     5.3654     6.7567     6.8293     3.2335     8.3392 

              O  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    5.7889     0.0000 
   C  15    5.2166     6.8173     0.0000 
   C  16    5.4643     1.0566     7.3282     0.0000 
   C  17    6.8565     1.0741     7.4868     1.8434     0.0000 
   C  18    6.2970     1.8523     8.4066     1.0791     2.1346     0.0000 
   C  19    7.5414     1.8657     8.5444     2.1429     1.0766     1.8512 
   C  20    7.2895     2.1504     8.9617     1.8623     1.8586     1.0685 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    1.0730     0.0000 



ATOMIC CHARGES
   N   1   -0.2345797215
   C   2    0.1798638456
   C   3    0.4056469760
   C   4    0.3355121088
   C   5    0.0660444615
   C   6    0.1300422899
   O   7   -0.4295236044
   O   8   -0.2261707186
   C   9    0.1740391960
   O  10   -0.2482583803
   C  11    0.2367132845
   O  12   -0.4432650920
   O  13   -0.2212339808
   C  14    0.0213201814
   C  15    0.2556564591
   C  16   -0.0006876101
   C  17   -0.0006876101
   C  18   -0.0002074756
   C  19   -0.0002074756
   C  20   -0.0000171340


BOND ANGLES
   2    1    3   C3  Nam   C2    125.783
   2    1    6   C3  Nam   C3    108.139
   3    1    6   C2  Nam   C3    126.078
   1    2    4  Nam   C3   C2    126.344
   1    2    5  Nam   C3   C3    108.337
   4    2    5   C2   C3   C3    125.319
   1    3    7  Nam   C2   O3    119.610
   1    3    8  Nam   C2   O2    120.772
   7    3    8   O3   C2   O2    119.617
   2    4   10   C3   C2   O2    119.142
   2    4   12   C3   C2   O3    120.317
  10    4   12   O2   C2   O3    120.541
   2    5    9   C3   C3   C3    108.220
   1    6    9  Nam   C3   C3    108.114
   3    7   11   C2   O3   C3    119.760
   6    9   13   C3   C3   O3    126.300
   5    9    6   C3   C3   C3    107.190
   5    9   13   C3   C3   O3    126.510
   7   11   14   O3   C3  Car    119.826
   4   12   15   C2   O3   C3    120.006
  11   14   16   C3  Car  Car    120.217
  11   14   17   C3  Car  Car    119.988
  16   14   17  Car  Car  Car    119.795
  14   16   18  Car  Car  Car    120.287
  14   17   19  Car  Car  Car    120.338
  16   18   20  Car  Car  Car    120.254
  17   19   20  Car  Car  Car    119.681
  18   20   19  Car  Car  Car    119.645


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


CHIRAL ATOMS
  19   20   18   16      0.026
  19   20   18   16      0.026