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N-Boc-3-pyrrolidineacetic acid
N-Boc-3-pyrrolidineacetic acid ID: CHH16007
CAS:175526-97-3
Supplier:ChemiK Co.,Ltd.

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SMILES:N1(CC(CC1)CC(=O)O)C(=O)OC(C)(C)C	
FORMULA: C11H19NO4
MASS: 229.2729
EXACT MASS: 229.1314081
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7483     0.0000 
   C   3    1.2108     0.7483     0.0000 
   C   4    1.2107     1.2108     0.7483     0.0000 
   C   5    0.7483     1.2108     1.2108     0.7483     0.0000 
   C   6    2.4932     2.0030     1.2961     1.5629     2.2905     0.0000 
   C   7    1.9363     1.3335     0.7483     1.3335     1.9363     0.7483 
   O   8    2.5296     2.2422     1.4966     1.3743     2.1117     0.7483 
   O   9    3.1905     2.6287     1.9798     2.3110     3.0347     0.7483 
   C  10    0.7483     1.3335     1.9363     1.9363     1.3335     3.2293 
   O  11    1.2962     1.5629     2.2904     2.4932     2.0030     3.5657 
   O  12    1.2961     2.0029     2.4932     2.2904     1.5629     3.7464 
   C  13    1.9798     2.6287     3.1905     3.0347     2.3110     4.4640 
   C  14    2.3344     3.0571     3.5027     3.1905     2.4422     4.7138 
   C  15    2.6980     3.3056     3.9066     3.7804     3.0591     5.1903 
   C  16    1.8735     2.3652     3.0347     3.0593     2.4160     4.3307 

              C   7      O   8      O   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.2960     0.0000 
   O   9    1.2961     1.2961     0.0000 
   C  10    2.6341     3.2754     3.9112     0.0000 
   O  11    2.8842     3.7466     4.1793     0.7484     0.0000 
   O  12    3.2293     3.6646     4.4640     0.7483     1.2961     0.0000 
   C  13    3.9112     4.4089     5.1697     1.2961     1.4966     0.7483 
   C  14    4.2480     4.5406     5.4476     1.7916     2.1770     1.0583 
   C  15    4.6137     5.1543     5.8858     1.9798     1.9797     1.4965 
   C  16    3.6972     4.4022     4.9895     1.1270     0.9274     1.0583 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    0.7483     0.0000 
   C  15    0.7482     1.0582     0.0000 
   C  16    0.7483     1.4966     1.0582     0.0000 



ATOMIC CHARGES
   N   1   -0.2460092160
   C   2    0.0972852598
   C   3    0.0329219875
   C   4    0.0238826302
   C   5    0.0967924478
   C   6    0.3649174001
   C   7    0.1158037839
   O   8   -0.2456530252
   O   9   -0.2456530252
   C  10    0.4046424409
   O  11   -0.2261970644
   O  12   -0.4417880826
   C  13    0.1378299069
   C  14    0.0437415187
   C  15    0.0437415187
   C  16    0.0437415187


BOND ANGLES
   2    1    5   C3  Nam   C3    108.006
   2    1   10   C3  Nam   C2    125.997
   5    1   10   C3  Nam   C2    125.997
   1    2    3  Nam   C3   C3    108.000
   2    3    4   C3   C3   C3    107.997
   2    3    7   C3   C3   C3    126.006
   4    3    7   C3   C3   C3    125.997
   3    4    5   C3   C3   C3    108.004
   1    5    4  Nam   C3   C3    107.993
   7    6    8   C3  Cac O.co2    119.995
   7    6    9   C3  Cac O.co2    120.007
   8    6    9 O.co2  Cac O.co2    119.998
   3    7    6   C3   C3  Cac    120.007
  11   10   12   O2   C2   O3    119.994
   1   10   11  Nam   C2   O2    120.001
   1   10   12  Nam   C2   O3    120.005
  10   12   13   C2   O3   C3    120.005
  12   13   14   O3   C3   C3     90.000
  12   13   15   O3   C3   C3    179.974
  12   13   16   O3   C3   C3     90.000
  14   13   15   C3   C3   C3     90.000
  14   13   16   C3   C3   C3    179.974
  15   13   16   C3   C3   C3     90.000


TORSION ANGLES
   5    1    2    3      0.026
  10    1    2    3    179.974
   1    2    3    4      0.026
   1    2    3    7    179.974
   2    3    4    5      0.026
   7    3    4    5    179.974
   3    4    5    1      0.026
   2    1    5    4      0.026
  10    1    5    4    179.974
   8    6    7    3      0.026
   9    6    7    3    179.974
   2    3    7    6    179.974
   4    3    7    6      0.026
  11   10   12   13      0.026
   1   10   12   13    179.974
  10   12   13   14    179.974
  10   12   13   15    180.000
  10   12   13   16      0.026
   2    1   10   11      0.026
   2    1   10   12    179.974
   5    1   10   11    179.974
   5    1   10   12      0.026


CHIRAL ATOMS
   5    1   10   12      0.026