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1-(tert-butoxycarbonyl)piperidine-4-carboxylic acid
1-(tert-butoxycarbonyl)piperidine-4-carboxylic acid
ID: BP-11615
CAS:174316-71-3
Supplier:BroadPharm

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SMILES:C(=O)(N1CCC(C(=O)O)CC1)OC(C)(C)C	
FORMULA: C11H19NO4
MASS: 229.2729
EXACT MASS: 229.1314081
INTERATOMIC DISTANCES

              C   1      N   2      O   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6000     0.0000 
   O   3    0.5974     1.0377     0.0000 
   C   4    2.4000     1.8000     2.7490     0.0000 
   O   5    0.5975     1.0378     1.0333     2.7490     0.0000 
   C   6    1.0399     0.6011     1.5863     1.5879     1.2000     0.0000 
   C   7    1.0398     0.6010     1.2000     1.5878     1.5863     1.0417 
   C   8    1.8000     1.2000     2.1626     0.6000     2.1626     1.0399 
   O   9    2.7498     2.1636     3.0000     0.6010     3.1743     2.0797 
   C  10    1.1058     1.6241     0.5993     3.3470     1.3212     2.1413 
   C  11    1.5878     1.0398     1.8000     1.0398     2.0776     1.2021 
   C  12    1.5879     1.0399     2.0776     1.0399     1.8000     0.6000 
   O  13    2.9321     2.3360     3.3187     0.5975     3.2240     2.0288 
   C  14    1.6218     2.0567     1.0371     3.6538     1.9128     2.6218 
   C  15    1.3278     1.9204     1.0389     3.7125     1.2633     2.3350 
   C  16    0.7313     1.3285     0.5981     3.1265     0.7455     1.7381 

              C   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0398     0.0000 
   O   9    1.8000     1.0398     0.0000 
   C  10    1.7854     2.7618     3.5822     0.0000 
   C  11    0.6000     0.6010     1.2000     2.3838     0.0000 
   C  12    1.2021     0.6011     1.5891     2.6609     1.0417     0.0000 
   O  13    2.1773     1.1563     0.8489     3.9180     1.6373     1.4338 
   C  14    2.0662     3.0968     3.8038     0.5994     2.6362     3.0909 
   C  15    2.2207     3.1142     4.0132     0.5981     2.8171     2.9081 
   C  16    1.6797     2.5268     3.4513     0.5953     2.2652     2.3089 

              O  13      C  14      C  15      C  16
              --------------------------------------------
   O  13    0.0000 
   C  14    4.2432     0.0000 
   C  15    4.2565     1.0360     0.0000 
   C  16    3.6631     1.1947     0.5993     0.0000 



ATOMIC CHARGES
   C   1    0.4046425691
   N   2   -0.2459962752
   O   3   -0.4417880823
   C   4    0.3644266102
   O   5   -0.2261970639
   C   6    0.0972850890
   C   7    0.0972850890
   C   8    0.1068053087
   O   9   -0.2456671971
   C  10    0.1378299069
   C  11    0.0329083433
   C  12    0.0329083433
   O  13   -0.2456671971
   C  14    0.0437415187
   C  15    0.0437415187
   C  16    0.0437415187


BOND ANGLES
   2    1    3  Nam   C2   O3    120.145
   2    1    5  Nam   C2   O2    120.140
   3    1    5   O3   C2   O2    119.716
   1    2    6   C2  Nam   C3    119.939
   1    2    7   C2  Nam   C3    119.944
   6    2    7   C3  Nam   C3    120.118
   1    3   10   C2   O3   C3    135.055
   8    4    9   C3  Cac O.co2    119.944
   8    4   13   C3  Cac O.co2    149.860
   9    4   13 O.co2  Cac O.co2     90.196
   2    6   12  Nam   C3   C3    119.939
   2    7   11  Nam   C3   C3    119.944
   4    8   11  Cac   C3   C3    119.944
   4    8   12  Cac   C3   C3    119.939
  11    8   12   C3   C3   C3    120.118
   3   10   14   O3   C3   C3    119.818
   3   10   15   O3   C3   C3    120.374
   3   10   16   O3   C3   C3     60.087
  14   10   15   C3   C3   C3    119.807
  14   10   16   C3   C3   C3    179.905
  15   10   16   C3   C3   C3     60.287
   7   11    8   C3   C3   C3    119.944
   6   12    8   C3   C3   C3    119.939


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