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3,3-di-(phthalimidomethyl)oxetane
3,3-di-(phthalimidomethyl)oxetane
ID: BP-11723
Supplier:BroadPharm

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SMILES:N1(C(=O)c2c(C1=O)cccc2)CC1(CN2C(=O)c3c(C2=O)cccc3)COC1	
FORMULA: C21H16N2O5
MASS: 376.3621
EXACT MASS: 376.1059216
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    2.0084     0.0000 
   C   3    2.4702     0.6010     0.0000 
   C   4    2.3458     0.6038     0.9741     0.0000 
   C   5    0.5981     2.4661     2.9781     2.7065     0.0000 
   C   6    0.5981     2.3408     2.7064     2.7696     0.9700     0.0000 
   C   7    2.9087     0.9727     0.9727     0.5993     3.2958     3.2934 
   C   8    0.9706     2.9707     3.4408     3.2643     0.6019     0.9723 
   C   9    0.9671     2.9040     3.2959     3.2935     0.9690     0.5994 
   C  10    2.9705     0.9700     0.6000     0.9693     3.4360     3.2601 
   C  11    1.0401     1.0401     1.5896     1.3067     1.4333     1.5074 
   C  12    1.4375     0.5993     1.0401     1.0991     1.9385     1.7418 
   C  13    0.5993     1.4375     1.8739     1.8392     1.1556     0.9307 
   O  14    2.2741     1.0667     1.5511     0.5964     2.5125     2.7847 
   O  15    2.5512     1.0659     0.5946     1.5511     3.1141     2.6561 
   O  16    1.0686     2.5490     3.1161     2.6561     0.5988     1.5511 
   O  17    1.0666     2.2741     2.5166     2.7905     1.5498     0.5981 
   O  18    1.5018     1.5018     2.1022     1.4042     1.5840     2.0852 
   C  19    0.9054     1.5896     2.1667     1.7115     1.0360     1.4945 
   C  20    1.5896     0.9054     1.5049     0.8688     1.8697     2.0978 
   C  21    1.5603     3.5440     4.0286     3.8038     1.0973     1.5369 
   C  22    1.5599     3.4359     3.7828     3.8579     1.5384     1.0956 
   C  23    3.5482     1.5644     1.0974     1.5393     4.0285     3.8037 
   C  24    3.4411     1.5657     1.5418     1.0956     3.7833     3.8580 
   C  25    1.9845     3.9459     4.3285     4.3272     1.7927     1.6222 
   C  26    3.9959     1.9875     1.6226     1.7912     4.4359     4.3015 
   C  27    3.9465     1.9858     1.7917     1.6180     4.3245     4.3231 
   C  28    1.9833     3.9917     4.4363     4.3015     1.6215     1.7912 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.8441     0.0000 
   C   9    3.8395     0.5994     0.0000 
   C  10    0.5988     3.9368     3.8400     0.0000 
   C  11    1.8786     1.9660     1.9966     2.0071     0.0000 
   C  12    1.5638     2.4073     2.3092     1.5375     0.6010     0.0000 
   C  13    2.3719     1.5681     1.4693     2.3875     0.6010     0.8500 
   O  14    1.0685     3.1039     3.2411     1.5488     1.2813     1.3512 
   O  15    1.5489     3.5002     3.2554     1.0651     1.8537     1.2528 
   O  16    3.2553     1.0676     1.5489     3.4962     1.5277     2.1124 
   O  17    3.2466     1.5520     1.0676     3.1051     1.6725     1.6957 
   O  18    1.9888     2.1858     2.4290     2.3358     0.8458     1.3400 
   C  19    2.3098     1.6301     1.8339     2.5329     0.6010     1.2021 
   C  20    1.4680     2.4482     2.5567     1.7548     0.6010     0.8500 
   C  21    4.3922     0.5974     1.0366     4.5130     2.5226     2.9915 
   C  22    4.3884     1.0392     0.6012     4.3472     2.5743     2.8367 
   C  23    1.0399     4.5176     4.3923     0.6028     2.6042     2.1107 
   C  24    0.6013     4.3514     4.3885     1.0408     2.4013     2.1467 
   C  25    4.8791     1.1999     1.0419     4.8791     3.0239     3.3506 
   C  26    1.2003     4.9562     4.8792     1.0419     3.0028     2.5721 
   C  27    1.0378     4.8791     4.8751     1.1999     2.9149     2.5845 
   C  28    4.8791     1.0378     1.2002     4.9520     3.0005     3.4156 

              C  13      O  14      O  15      O  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    1.8796     0.0000 
   O  15    1.9604     2.1057     0.0000 
   O  16    1.4818     2.3380     3.3542     0.0000 
   O  17    1.0808     2.9300     2.3423     2.1091     0.0000 
   O  18    1.3400     1.0054     2.5144     1.3370     2.4032     0.0000 
   C  19    0.8500     1.4765     2.4546     0.9633     1.8552     0.5981 
   C  20    1.2021     0.6877     1.9368     1.7873     2.2691     0.5981 
   C  21    2.1595     3.5938     4.0974     1.3538     2.0867     2.6300 
   C  22    2.0200     3.8322     3.6760     2.0883     1.3524     3.0302 
   C  23    2.9576     2.0898     1.3518     4.0988     3.5980     2.9284 
   C  24    2.9295     1.3558     2.0884     3.6760     3.8379     2.3561 
   C  25    2.5107     4.2412     4.2533     2.2484     1.9483     3.3664 
   C  26    3.4208     2.2498     1.9460     4.4400     4.1390     3.1890 
   C  27    3.4063     1.9473     2.2454     4.2492     4.2428     2.9408 
   C  28    2.5666     4.1339     4.4400     1.9460     2.2480     3.1923 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.8500     0.0000 
   C  21    2.1215     2.9641     0.0000 
   C  22    2.4350     3.1458     1.1981     0.0000 
   C  23    3.1355     2.3535     5.0988     4.8791     0.0000 
   C  24    2.7653     1.9166     4.8795     4.9495     1.2022     0.0000 
   C  25    2.7900     3.5647     1.0369     0.6028     5.4258     5.4228 
   C  26    3.4844     2.6561     5.5239     5.3892     0.6013     1.0399 
   C  27    3.3221     2.4725     5.4218     5.4187     1.0392     0.5989 
   C  28    2.6575     3.4844     0.5987     1.0399     5.5241     5.3892 

              C  25      C  26      C  27      C  28
              --------------------------------------------
   C  25    0.0000 
   C  26    5.9193     0.0000 
   C  27    5.9155     0.5994     0.0000 
   C  28    0.5988     5.9792     5.9151     0.0000 



ATOMIC CHARGES
   N   1   -0.2226653264
   N   2   -0.2226653264
   C   3    0.2550951856
   C   4    0.2550951856
   C   5    0.2550951856
   C   6    0.2550951856
   C   7    0.0583543106
   C   8    0.0583543106
   C   9    0.0583543106
   C  10    0.0583543106
   C  11    0.0920716723
   C  12    0.1079527271
   C  13    0.1079527271
   O  14   -0.2694893999
   O  15   -0.2694893999
   O  16   -0.2694893999
   O  17   -0.2694893999
   O  18   -0.3533733109
   C  19    0.1477975252
   C  20    0.1477975252
   C  21    0.0046728625
   C  22    0.0046728625
   C  23    0.0046728625
   C  24    0.0046728625
   C  25    0.0001499880
   C  26    0.0001499880
   C  27    0.0001499880
   C  28    0.0001499880


BOND ANGLES
   5    1    6   C2  Nam   C2    108.364
   5    1   13   C2  Nam   C3    149.614
   6    1   13   C2  Nam   C3    102.022
   3    2   12   C2  Nam   C3    120.101
   4    2   12   C2  Nam   C3    131.994
   3    2    4   C2  Nam   C2    107.904
   2    3   10  Nam   C2  Car    107.722
   2    3   15  Nam   C2   O2    126.129
  10    3   15  Car   C2   O2    126.150
   2    4    7  Nam   C2  Car    107.897
   2    4   14  Nam   C2   O2    125.446
   7    4   14  Car   C2   O2    126.657
   1    5    8  Nam   C2  Car    107.976
   1    5   16  Nam   C2   O2    126.475
   8    5   16  Car   C2   O2    125.549
   1    6    9  Nam   C2  Car    107.724
   1    6   17  Nam   C2   O2    126.159
   9    6   17  Car   C2   O2    126.117
   4    7   24   C2  Car  Car    131.707
   4    7   10   C2  Car  Car    108.008
  10    7   24  Car  Car  Car    120.285
   5    8   21   C2  Car  Car    132.423
   5    8    9   C2  Car  Car    107.543
   9    8   21  Car  Car  Car    120.035
   6    9   22   C2  Car  Car    131.710
   6    9    8   C2  Car  Car    108.393
   8    9   22  Car  Car  Car    119.896
   3   10   23   C2  Car  Car    131.662
   3   10    7   C2  Car  Car    108.469
   7   10   23  Car  Car  Car    119.869
  12   11   13   C3   C3   C3     90.000
  13   11   19   C3   C3   C3     90.000
  13   11   20   C3   C3   C3    179.974
  12   11   19   C3   C3   C3    179.974
  12   11   20   C3   C3   C3     90.000
  19   11   20   C3   C3   C3     90.000
   2   12   11  Nam   C3   C3    120.101
   1   13   11  Nam   C3   C3    120.101
  19   18   20   C3   O3   C3     90.569
  11   19   18   C3   C3   O3     89.715
  11   20   18   C3   C3   O3     89.715
   8   21   28  Car  Car  Car    120.380
   9   22   25  Car  Car  Car    119.847
  10   23   26  Car  Car  Car    119.853
   7   24   27  Car  Car  Car    119.692
  22   25   28  Car  Car  Car    119.869
  23   26   27  Car  Car  Car    119.881
  24   27   26  Car  Car  Car    120.420
  21   28   25  Car  Car  Car    119.973


TORSION ANGLES
   3    2   12   11    179.974
   4    2   12   11      0.026
  10    3    2   12    179.974
  10    3    2    4      0.026
  15    3    2   12      0.026
  15    3    2    4    179.974
   7    4    2   12    179.974
   7    4    2    3      0.026
  14    4    2   12      0.026
  14    4    2    3    179.974
   8    5    1    6      0.026
   8    5    1   13    179.974
  16    5    1    6    179.974
  16    5    1   13      0.026
   9    6    1    5      0.026
   9    6    1   13    179.974
  17    6    1    5    179.974
  17    6    1   13      0.026
  24    7    4    2    179.974
  24    7    4   14      0.026
  10    7    4    2      0.026
  10    7    4   14    179.974
  21    8    5    1    179.974
  21    8    5   16      0.026
   9    8    5    1      0.026
   9    8    5   16    179.974
  22    9    6    1    179.974
  22    9    6   17      0.026
   8    9    6    1      0.026
   8    9    6   17    179.974
  23   10    3    2    179.974
  23   10    3   15      0.026
   7   10    3    2      0.026
   7   10    3   15    179.974
  12   11   13    1    179.974
  19   11   13    1      0.026
  20   11   13    1    180.000
   2   12   11   13    179.974
   2   12   11   19      0.026
   2   12   11   20      0.026
  11   13    1    5      0.026
  11   13    1    6    179.974
  19   18   20   11      0.026
  18   19   11   13    179.974
  18   19   11   12      0.026
  18   19   11   20      0.026
  18   20   11   13    180.000
  18   20   11   12    179.974
  18   20   11   19      0.026
  28   21    8    5    179.974
  28   21    8    9      0.026
  25   22    9    6    179.974
  25   22    9    8      0.026
  26   23   10    3    179.974
  26   23   10    7      0.026
  27   24    7    4    179.974
  27   24    7   10      0.026
  28   25   22    9      0.026
  27   26   23   10      0.026
  26   27   24    7      0.026
  25   28   21    8      0.026
   6    9    8    5      0.026
   6    9    8   21    179.974
  22    9    8    5    179.974
  22    9    8   21      0.026
  11   19   18   20      0.026
  22   25   28   21      0.026
   4    7   10    3      0.026
   4    7   10   23    179.974
  24    7   10    3    179.974
  24    7   10   23      0.026
  24   27   26   23      0.026