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methyl 2-[(tert-butoxycarbonyl)amino]acetate
methyl 2-[(tert-butoxycarbonyl)amino]acetate ID: B187304
CAS:31954-27-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(NCC(=O)OC)OC(C)(C)C	
FORMULA: C8H15NO4
MASS: 189.2090
EXACT MASS: 189.1001080
INTERATOMIC DISTANCES

              C   1      C   2      N   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.9555     0.0000 
   N   3    0.7354     1.2833     0.0000 
   O   4    0.7391     2.5625     1.2792     0.0000 
   O   5    0.7458     2.2197     1.2822     1.2843     0.0000 
   O   6    2.2156     0.7375     1.4801     2.6665     2.6668     0.0000 
   C   7    1.2792     3.2209     1.9515     0.7354     1.4807     3.3852 
   C   8    1.2833     0.7354     0.7426     1.9596     1.4843     1.2750 
   O   9    2.5583     0.7354     1.9555     3.2209     2.6648     1.2750 
   C  10    1.9515     3.8375     2.5542     1.2750     2.2162     3.9077 
   C  11    1.4807     3.3879     2.2162     1.2822     1.2792     3.6963 
   C  12    1.9522     3.9077     2.6585     1.4729     1.9530     4.1112 
   C  13    3.2168     1.2750     2.5583     3.8375     3.3839     1.4729 

              C   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5625     0.0000 
   O   9    3.8375     1.2750     0.0000 
   C  10    0.7354     3.2209     4.4900     0.0000 
   C  11    0.7458     2.6688     3.9093     1.2822     0.0000 
   C  12    0.7375     3.2214     4.4903     0.7375     0.7396     0.0000 
   C  13    4.4900     1.9473     0.7354     5.1125     4.6112     5.1654 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.4214247812
   C   2    0.3395896677
   N   3   -0.1566291868
   O   4   -0.4407883851
   O   5   -0.2245529761
   O   6   -0.2481106257
   C   7    0.1378772518
   C   8    0.2274783825
   O   9   -0.4431736241
   C  10    0.0437421798
   C  11    0.0437421798
   C  12    0.0437421798
   C  13    0.2556581753


BOND ANGLES
   3    1    4  Nam   C2   O3    120.346
   3    1    5  Nam   C2   O2    119.908
   4    1    5   O3   C2   O2    119.746
   6    2    8   O2   C2   C3    119.908
   8    2    9   C3   C2   O3    120.184
   6    2    9   O2   C2   O3    119.908
   1    3    8   C2  Nam   C3    120.503
   1    4    7   C2   O3   C3    120.346
   4    7   10   O3   C3   C3    120.184
   4    7   11   O3   C3   C3    119.908
   4    7   12   O3   C3   C3    179.724
  10    7   11   C3   C3   C3    119.908
  10    7   12   C3   C3   C3     60.092
  11    7   12   C3   C3   C3     59.816
   2    8    3   C2   C3  Nam    120.503
   2    9   13   C2   O3   C3    120.184


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