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isopropyl 4-(1H-imidazole-1-carboxyloyloxy)piperidine-1-carboxylate
isopropyl 4-(1H-imidazole-1-carboxyloyloxy)piperidine-1-carboxylate
ID: BP-11941
Supplier:BroadPharm

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SMILES:n1(C(=O)OC2CCN(C(=O)OC(C)C)CC2)cncc1	
FORMULA: C13H19N3O4
MASS: 281.3077
EXACT MASS: 281.1375561
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.5994     0.0000 
   C   3    3.3393     2.7487     0.0000 
   N   4    2.7487     2.1629     0.5993     0.0000 
   N   5    0.9695     1.5667     4.2826     3.6864     0.0000 
   C   6    0.5998     1.1185     3.7446     3.1456     0.5993     0.0000 
   O   7    1.0401     0.6010     2.3984     1.7991     1.9099     1.3495 
   O   8    3.7467     3.1750     0.6010     1.0401     4.6581     4.0935 
   C   9    0.5987     1.0041     3.6977     3.1284     0.9731     0.9721 
   O  10    1.0401     0.6004     2.6117     2.0750     1.9669     1.6310 
   O  11    3.7242     3.1250     0.6011     1.1084     4.6868     4.1786 
   C  12    0.9703     1.5197     4.2596     3.6796     0.6009     0.9715 
   C  13    2.4025     1.8031     1.0360     0.5981     3.3680     2.8751 
   C  14    2.6157     2.0790     1.0371     0.5994     3.4918     2.9150 
   C  15    1.7991     1.1997     1.5877     1.0401     2.7650     2.2796 
   C  16    2.0791     1.5878     1.5844     1.0371     2.9185     2.3336 
   C  17    1.5877     1.0401     1.7991     1.1997     2.4984     1.9473 
   C  18    4.3258     3.7465     1.0389     1.5873     5.2470     4.6870 
   C  19    4.7623     4.2002     1.5877     2.0790     5.6541     5.0776 
   C  20    4.5321     3.9371     1.2038     1.8031     5.4818     4.9479 

              O   7      O   8      C   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.7487     0.0000 
   C   9    1.5640     4.1564     0.0000 
   O  10    1.0390     3.1151     1.1440     0.0000 
   O  11    2.8549     0.9541     4.0163     2.8867     0.0000 
   C  12    2.0103     4.6947     0.6028     1.7434     4.6005     0.0000 
   C  13    1.5902     1.5858     2.7003     1.5874     1.3238     3.2794 
   C  14    1.5873     1.1987     3.0820     2.1609     1.6251     3.5814 
   C  15    1.0400     2.0802     2.1125     1.0350     1.9263     2.6838 
   C  16    1.0390     1.7980     2.5863     1.7973     2.1410     3.0493 
   C  17    0.5994     2.1629     2.0434     1.1992     2.2642     2.5474 
   C  18    3.3396     0.6004     4.7156     3.6459     1.0564     5.2651 
   C  19    3.7465     1.0389     5.1883     4.1540     1.6568     5.7182 
   C  20    3.6022     1.0430     4.8623     3.7466     0.8873     5.4366 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0390     0.0000 
   C  15    0.6034     1.2021     0.0000 
   C  16    1.1998     0.5993     1.0401     0.0000 
   C  17    1.0430     1.0389     0.6033     0.5981     0.0000 
   C  18    2.0749     1.7991     2.6157     2.3984     2.7489     0.0000 
   C  19    2.6128     2.1629     3.1191     2.7486     3.1746     0.6010 
   C  20    2.1629     2.1652     2.7529     2.7506     3.0028     0.6004 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    1.0389     0.0000 



ATOMIC CHARGES
   N   1   -0.2229622621
   C   2    0.4223656540
   C   3    0.4047530269
   N   4   -0.2457729678
   N   5   -0.2218759920
   C   6    0.1876539032
   O   7   -0.4360989460
   O   8   -0.4383114043
   C   9    0.1081365583
   O  10   -0.2226288910
   O  11   -0.2261954495
   C  12    0.1198238797
   C  13    0.1004411432
   C  14    0.1004411432
   C  15    0.0653262432
   C  16    0.0653262432
   C  17    0.1741110910
   C  18    0.1707023988
   C  19    0.0473823140
   C  20    0.0473823140


BOND ANGLES
   2    1    6   C2  Nar  Car    137.718
   2    1    9   C2  Nar  Car    113.874
   6    1    9  Car  Nar  Car    108.407
   1    2    7  Nar   C2   O3    120.092
   1    2   10  Nar   C2   O2    120.194
   7    2   10   O3   C2   O2    119.714
   4    3    8  Nam   C2   O3    120.101
   4    3   11  Nam   C2   O2    134.838
   8    3   11   O3   C2   O2    105.061
   3    4   14   C2  Nam   C3    119.807
   3    4   13   C2  Nam   C3    119.817
  13    4   14   C3  Nam   C3    120.376
   6    5   12  Car  Nar  Car    108.087
   1    6    5  Nar  Car  Nar    107.909
   2    7   17   C2   O3   C3    120.092
   3    8   18   C2   O3   C3    119.702
   1    9   12  Nar  Car  Car    107.713
   5   12    9  Nar  Car  Car    107.883
   4   13   15  Nam   C3   C3    119.910
   4   14   16  Nam   C3   C3    119.818
  13   15   17   C3   C3   C3    119.604
  14   16   17   C3   C3   C3    120.367
  15   17   16   C3   C3   C3    119.924
   7   17   15   O3   C3   C3    119.707
   7   17   16   O3   C3   C3    120.370
   8   18   19   O3   C3   C3    119.702
   8   18   20   O3   C3   C3    120.596
  19   18   20   C3   C3   C3    119.702


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