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tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
ID: BP-11933
CAS:1001754-82-0
Supplier:BroadPharm

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SMILES:C(=O)(N1CCC(c2nc(ncc2)Cl)CC1)OC(C)(C)C	
FORMULA: C14H20ClN3O2
MASS: 297.7805
EXACT MASS: 297.1244046
INTERATOMIC DISTANCES

              C   1      N   2      N   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.5993     0.0000 
   N   3    2.6995     2.1586     0.0000 
   C   4    3.2950     2.7450     0.6000     0.0000 
   O   5    0.6010     1.0400     3.1985     3.7829     0.0000 
   C   6    2.3800     1.7959     0.5974     1.0377     2.8131     0.0000 
   N   7    3.5783     2.9959     1.0377     0.5974     4.0092     1.2000 
   O   8    0.5994     1.0370     2.8375     3.4360     1.0401     2.6334 
   C   9    0.9509     0.5974     1.7959     2.3959     1.5234     1.5826 
   C  10    1.1084     0.6011     2.0740     2.6109     1.3278     1.5840 
   C  11    1.7858     1.2000     1.0342     1.5826     2.2207     0.5959 
   C  12    1.0401     1.5876     3.7333     4.3258     0.5994     3.3812 
   C  13    1.6258     1.0399     1.5832     2.0740     1.9204     1.0363 
   C  14    1.5229     1.0377     1.1959     1.7959     2.0605     1.0342 
  Cl  15    3.6825     3.1705     1.0399     0.6011     4.2086     1.5863 
   C  16    2.7588     2.1597     1.0375     1.1985     3.1101     0.6011 
   C  17    3.3438     2.7458     1.1985     1.0375     3.7084     1.0399 
   C  18    1.1987     1.7980     3.8338     4.4337     1.0372     3.5635 
   C  19    1.6269     2.1864     4.3258     4.9201     1.1892     3.9809 
   C  20    1.5877     2.0790     4.2374     4.8209     1.0390     3.8420 

              N   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   O   8    3.8006     0.0000 
   C   9    2.7450     1.0558     0.0000 
   C  10    2.7458     1.6250     1.0375     0.0000 
   C  11    1.7959     2.0677     1.0377     1.0399     0.0000 
   C  12    4.5807     1.2021     1.9869     1.9262     2.7857     0.0000 
   C  13    2.1597     2.0593     1.1985     0.6000     0.6011     2.5160 
   C  14    2.1586     1.6476     0.6000     1.1985     0.5974     2.5628 
  Cl  15    1.0375     3.7416     2.7458     3.1139     2.0740     4.7224 
   C  16    1.0399     3.0947     2.0740     1.7959     1.0363     3.7013 
   C  17    0.6011     3.6514     2.6109     2.3959     1.5840     4.2982 
   C  18    4.7559     1.0401     2.0382     2.2624     2.9737     0.5994 
   C  19    5.1805     1.6808     2.5628     2.5160     3.3853     0.6000 
   C  20    5.0330     1.8002     2.5376     2.3084     3.2530     0.5981 

              C  13      C  14     Cl  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0375     0.0000 
  Cl  15    2.6118     2.1597     0.0000 
   C  16    1.1959     1.5832     1.7996     0.0000 
   C  17    1.7959     2.0740     1.5870     0.6000     0.0000 
   C  18    2.8149     2.6381     4.7682     3.9575     4.5412     0.0000 
   C  19    3.1097     3.1477     5.3063     4.2982     4.8959     0.7309 
   C  20    2.9083     3.0934     5.2462     4.1042     4.7042     1.0360 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.4557     0.0000 



ATOMIC CHARGES
   C   1    0.4046425528
   N   2   -0.2460008596
   N   3   -0.2211217403
   C   4    0.2235898748
   O   5   -0.4417880823
   C   6    0.0627500747
   N   7   -0.2152113901
   O   8   -0.2261970639
   C   9    0.0971107962
   C  10    0.0971107962
   C  11    0.0438136732
   C  12    0.1378299069
   C  13    0.0275859855
   C  14    0.0275859855
  Cl  15   -0.0410303378
   C  16    0.0354656841
   C  17    0.1026395879
   C  18    0.0437415187
   C  19    0.0437415187
   C  20    0.0437415187


BOND ANGLES
   2    1    5  Nam   C2   O3    120.099
   2    1    8  Nam   C2   O2    119.809
   5    1    8   O3   C2   O2    120.092
   1    2    9   C2  Nam   C3    105.243
   1    2   10   C2  Nam   C3    134.840
   9    2   10   C3  Nam   C3    119.917
   4    3    6  Car  Nar  Car    120.145
   3    4    7  Nar  Car  Nar    120.145
   3    4   15  Nar  Car   Cl    119.939
   7    4   15  Nar  Car   Cl    119.917
   1    5   12   C2   O3   C3    120.092
   3    6   11  Nar  Car   C3    120.145
   3    6   16  Nar  Car  Car    119.917
  11    6   16   C3  Car  Car    119.939
   4    7   17  Car  Nar  Car    119.917
   2    9   14  Nam   C3   C3    120.145
   2   10   13  Nam   C3   C3    119.939
   6   11   14  Car   C3   C3    120.145
   6   11   13  Car   C3   C3    119.939
  13   11   14   C3   C3   C3    119.917
   5   12   18   O3   C3   C3    119.816
   5   12   19   O3   C3   C3    165.092
   5   12   20   O3   C3   C3    120.376
  18   12   19   C3   C3   C3     75.092
  18   12   20   C3   C3   C3    119.807
  19   12   20   C3   C3   C3     44.715
  10   13   11   C3   C3   C3    119.939
   9   14   11   C3   C3   C3    120.145
   6   16   17  Car  Car  Car    119.939
   7   17   16  Nar  Car  Car    119.939


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