Sign In Join Free

Products Information

tert-butyl (2,3-dihydrobenzofuran-6-yl)methylpiperidin-3-ylcarbamate
tert-butyl (2,3-dihydrobenzofuran-6-yl)methylpiperidin-3-ylcarbamate
ID: BP-11599
Supplier:BroadPharm

Get a quote


SMILES:C1CNCC(C1)N(Cc1ccc2c(c1)OCC2)C(=O)OC(C)(C)C	
FORMULA: C19H28N2O3
MASS: 332.4372
EXACT MASS: 332.2099928
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   N   7    1.5345     1.8145     1.6694     1.1592     0.6374     0.9549 
   C   8    2.0100     2.1800     1.8928     1.3038     0.9936     1.4688 
   C   9    2.5918     2.7751     2.4686     1.8718     1.5874     2.0315 
   C  10    2.8392     2.9019     2.4881     1.8974     1.8000     2.3389 
   C  11    3.4392     3.4911     3.0552     2.4739     2.4000     2.9350 
   C  12    3.7751     3.9032     3.5187     2.9229     2.7495     3.2271 
   C  13    3.5928     3.8099     3.5049     2.9064     2.6153     3.0117 
   C  14    3.0234     3.2784     3.0234     2.4345     2.0784     2.4345 
   C  15    4.3738     4.5015     4.1079     3.5146     3.3495     3.8220 
   C  16    4.5609     4.7593     4.4221     3.8222     3.5721     3.9820 
   O  17    4.1178     4.3702     4.0888     3.4923     3.1708     3.5262 
   C  18    1.6383     2.0704     2.0756     1.6515     1.0607     1.0504 
   O  19    1.5696     2.1106     2.2748     1.9757     1.3829     1.0920 
   C  20    2.1106     2.6769     2.8716     2.5719     1.9757     1.6804 
   C  21    2.2748     2.8716     3.1695     2.9622     2.3882     1.9757 
   O  22    2.2781     2.6938     2.6422     2.1537     1.6036     1.6873 
   C  23    2.6070     3.1411     3.2539     2.8704     2.2736     2.1090 
   C  24    2.6750     3.2534     3.4675     3.1675     2.5699     2.2728 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.5634     0.0000 
   C   9    1.0828     0.5953     0.0000 
   C  10    1.4635     0.9001     0.6000     0.0000 
   C  11    2.0397     1.4802     1.0392     0.6000     0.0000 
   C  12    2.2824     1.7653     1.2000     1.0392     0.6000     0.0000 
   C  13    2.0591     1.6311     1.0392     1.2000     1.0392     0.6000 
   C  14    1.4905     1.1311     0.6000     1.0392     1.2000     1.0392 
   C  15    2.8736     2.3638     1.7913     1.6205     1.0963     0.6000 
   C  16    3.0286     2.5806     1.9853     1.9853     1.5627     0.9708 
   O  17    2.5863     2.2023     1.6205     1.7912     1.5384     0.9708 
   C  18    0.5850     1.0328     1.3704     1.8803     2.4040     2.5229 
   O  19    1.1058     1.6075     1.9450     2.4634     2.9822     3.0714 
   C  20    1.6237     2.0549     2.2695     2.8389     3.2992     3.2865 
   C  21    2.1405     2.6139     2.8632     3.4249     3.8960     3.8853 
   O  22    0.9949     1.1479     1.1801     1.7739     2.1860     2.1578 
   C  23    1.7837     2.0808     2.1336     2.7315     3.1089     2.9933 
   C  24    2.1821     2.5636     2.6889     3.2803     3.6859     3.5890 

              C  13      C  14      C  15      C  16      O  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6000     0.0000 
   C  15    0.9708     1.5384     0.0000 
   C  16    0.9708     1.5627     0.6000     0.0000 
   O  17    0.6000     1.0963     0.9708     0.6000     0.0000 
   C  18    2.1696     1.5696     3.0814     3.1260     2.6101     0.0000 
   O  19    2.6736     2.0792     3.6127     3.6059     3.0585     0.5830 
   C  20    2.8093     2.2510     3.7775     3.6749     3.0925     1.0434 
   C  21    3.4004     2.8485     4.3702     4.2474     3.6584     1.5833 
   O  22    1.7035     1.1270     2.6629     2.6157     2.0623     0.6401 
   C  23    2.4599     1.9615     3.4273     3.2495     2.6533     1.2233 
   C  24    3.0579     2.5544     4.0249     3.8368     3.2385     1.5973 

              O  19      C  20      C  21      O  22      C  23      C  24
              ------------------------------------------------------------------
   O  19    0.0000 
   C  20    0.6000     0.0000 
   C  21    1.0392     0.6000     0.0000 
   O  22    0.9966     1.1302     1.7300     0.0000 
   C  23    1.0375     0.5979     1.0374     0.9622     0.0000 
   C  24    1.1980     0.5980     0.5990     1.5090     0.5979     0.0000 




ATOMIC CHARGES
   C   1    0.0205541500
   C   2    0.0888173907
   N   3   -0.2163033510
   C   4    0.1085127911
   C   5    0.0962591913
   C   6    0.0228860078
   N   7   -0.2421232966
   C   8    0.1235321890
   C   9    0.0007675634
   C  10   -0.0027335879
   C  11   -0.0014235008
   C  12    0.0155016801
   C  13    0.1343803577
   C  14    0.0339638634
   C  15    0.0767145759
   C  16    0.2101518212
   O  17   -0.4754250414
   C  18    0.4048841353
   O  19   -0.4417828626
   C  20    0.1378300011
   C  21    0.0437415191
   O  22   -0.2261886348
   C  23    0.0437415191
   C  24    0.0437415191


BOND ANGLES
   2    1    6   C3   C3   C3    120.001
   1    2    3   C3   C3   N3    120.001
   2    3    4   C3   N3   C3    119.999
   3    4    5   N3   C3   C3    120.001
   4    5    6   C3   C3   C3    120.001
   4    5    7   C3   C3  Nam    139.033
   6    5    7   C3   C3  Nam    100.966
   1    6    5   C3   C3   C3    119.999
   5    7    8   C3  Nam   C3    111.529
   5    7   18   C3  Nam   C2    120.338
   8    7   18   C3  Nam   C2    128.133
   7    8    9  Nam   C3  Car    138.271
   8    9   10   C3  Car  Car     97.710
   8    9   14   C3  Car  Car    142.292
  10    9   14  Car  Car  Car    119.999
   9   10   11  Car  Car  Car    120.001
  10   11   12  Car  Car  Car    120.001
  11   12   13  Car  Car  Car    119.999
  11   12   15  Car  Car   C3    132.005
  13   12   15  Car  Car   C3    107.996
  12   13   14  Car  Car  Car    120.001
  12   13   17  Car  Car   O3    107.999
  14   13   17  Car  Car   O3    132.001
   9   14   13  Car  Car  Car    120.001
  12   15   16  Car   C3   C3    108.003
  15   16   17   C3   C3   O3    107.999
  13   17   16  Car   O3   C3    108.003
   7   18   19  Nam   C2   O3    142.442
   7   18   22  Nam   C2   O2    108.515
  19   18   22   O3   C2   O2    109.043
  18   19   20   C2   O3   C3    123.747
  19   20   21   O3   C3   C3    120.001
  19   20   23   O3   C3   C3    120.004
  19   20   24   O3   C3   C3    179.974
  21   20   23   C3   C3   C3    119.995
  21   20   24   C3   C3   C3     59.999
  23   20   24   C3   C3   C3     59.996


TORSION ANGLES
   6    1    2    3      0.026
   1    2    3    4      0.026
   2    3    4    5      0.026
   3    4    5    6      0.026
   3    4    5    7    179.974
   4    5    6    1      0.026
   7    5    6    1    179.974
   5    6    1    2      0.026
   8    7    5    4      0.026
   8    7    5    6    179.974
  18    7    5    4    179.974
  18    7    5    6      0.026
   9    8    7    5    179.974
   9    8    7   18      0.026
  10    9    8    7    179.974
  14    9    8    7      0.026
   8    9   10   11    179.974
  14    9   10   11      0.026
   9   10   11   12      0.026
  10   11   12   13      0.026
  10   11   12   15    179.974
  11   12   13   14      0.026
  11   12   13   17    179.974
  15   12   13   14    179.974
  15   12   13   17      0.026
  12   13   14    9      0.026
  17   13   14    9    179.974
  13   14    9    8    179.974
  13   14    9   10      0.026
  11   12   15   16    179.974
  13   12   15   16      0.026
  12   15   16   17      0.026
  15   16   17   13      0.026
  16   17   13   12      0.026
  16   17   13   14    179.974
   5    7   18   19      0.026
   5    7   18   22    179.974
   8    7   18   19    179.974
   8    7   18   22      0.026
  20   19   18    7    179.974
  20   19   18   22      0.026
  21   20   19   18    179.974
  23   20   19   18      0.026
  24   20   19   18    180.000


CHIRAL ATOMS
  24   20   19   18    180.000