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[2-(carbamoyloxymethyl)-2-methyl-pentyl] N-isopropylcarbamate
[2-(carbamoyloxymethyl)-2-methyl-pentyl] N-isopropylcarbamate ID: AN-16075
CAS:78-44-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CC(CCC)(COC(=O)N)C)C(=O)NC(C)C	2576
FORMULA: C12H24N2O4
MASS: 260.3300
EXACT MASS: 260.1736073
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    1.7320     4.5826     0.0000 
   O   4    4.5826     1.7320     6.0000     0.0000 
   N   5    1.7320     5.1961     1.7320     6.2449     0.0000 
   N   6    5.1962     1.7321     6.2450     1.7321     6.9282     0.0000 
   C   7    1.7321     1.7320     3.0000     2.9999     3.4641     3.4641 
   C   8    2.3942     1.5059     3.1623     3.1622     4.0576     3.0880 
   C   9    1.0000     2.6458     2.0000     4.0000     2.6457     4.3590 
   C  10    2.6458     1.0000     4.0000     2.0000     4.3589     2.6458 
   C  11    1.5061     2.3941     3.1623     3.1622     3.0880     4.0576 
   C  12    2.4495     2.4494     2.6084     4.1467     3.8730     3.8730 
   C  13    3.4252     2.8753     3.2869     4.6038     4.7396     3.9415 
   C  14    1.0000     4.3589     1.0000     5.5677     1.0000     6.0828 
   C  15    2.6458     6.0828     2.0000     7.2111     1.0001     7.8103 
   C  16    4.3589     1.0000     5.5677     1.0000     6.0827     1.0001 
   C  17    3.4641     6.9282     3.0000     7.9372     1.7321     8.6603 
   C  18    3.0000     6.2450     1.7321     7.5498     1.7321     7.9373 
   H  19    2.9878     1.4738     3.5808     3.2058     4.6156     2.7920 
   H  20    2.7471     0.8898     3.7192     2.5506     4.4635     2.5327 
   H  21    1.0812     3.1512     1.4332     4.5875     2.4059     4.8282 
   H  22    1.5968     2.4059     2.1944     3.9399     3.1512     4.0507 
   H  23    3.1512     1.0813     4.5875     1.4331     4.8281     2.4060 
   H  24    2.4060     1.5967     3.9400     2.1942     4.0507     3.1512 
   H  25    2.1243     2.0631     3.7556     2.5815     3.6933     3.6234 
   H  26    1.6789     2.9035     3.4095     3.4094     3.0021     4.4985 
   H  27    0.8902     2.8243     2.5816     3.7556     2.4900     4.5353 
   H  28    1.8326     2.5786     2.1296     4.1800     3.2731     4.1587 
   H  29    2.4737     3.0676     2.2147     4.7565     3.6707     4.4783 
   H  30    3.3660     3.4038     2.9226     5.1355     4.4946     4.5513 
   H  31    4.0361     3.2678     3.7800     4.9679     5.3006     4.1076 
   H  32    3.5920     2.3913     3.7194     4.0971     5.0492     3.3356 
   H  33    2.2146     5.5843     1.3800     6.7958     0.8743     7.3024 
   H  34    1.8396     5.2330     2.2901     6.1256     0.6200     6.9559 
   H  35    3.5505     6.8485     2.3521     8.1225     2.1115     8.5470 
   H  36    3.3533     6.4222     1.8397     7.8169     2.2901     8.0775 
   H  37    2.4825     5.6451     1.1121     6.9852     1.5201     7.3294 
   H  38    3.1995     6.6400     3.0635     7.5459     1.5201     8.3675 
   H  39    4.0130     7.4715     3.6200     8.4157     2.2901     9.2024 
   H  40    3.8121     7.2581     3.0634     8.3563     2.1115     8.9864 
   H  41    5.7415     2.2901     6.8428     1.8397     7.4715     0.6200 
   H  42    5.2331     1.8397     6.1257     2.2901     6.9559     0.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0001     1.4143     0.0000 
   C  10    1.0000     1.4142     2.0000     0.0000 
   C  11    1.0001     2.0000     1.4143     1.4142     0.0000 
   C  12    1.7320     1.0000     1.5060     2.3941     2.6458     0.0000 
   C  13    2.6457     1.7320     2.5036     3.1195     3.6055     1.0000 
   C  14    2.6458     3.1196     1.7320     3.6055     2.5036     2.8754 
   C  15    4.3590     4.8440     3.4641     5.2915     4.0665     4.5021 
   C  16    2.6457     2.5035     3.6055     1.7320     3.1196     3.4251 
   C  17    5.1962     5.7617     4.3589     6.0828     4.7754     5.4773 
   C  18    4.5826     4.8716     3.6055     5.5678     4.5021     4.3364 
   H  19    1.5967     0.6199     1.9934     1.7679     2.5913     1.0812 
   H  20    1.0812     0.6199     1.8413     0.9736     1.9884     1.5967 
   H  21    1.5968     1.7680     0.6199     2.5913     1.9935     1.4739 
   H  22    1.0812     0.9736     0.6200     1.9884     1.8413     0.8898 
   H  23    1.5967     1.9934     2.5913     0.6200     1.7679     2.9878 
   H  24    1.0813     1.8413     1.9885     0.6200     0.9736     2.7471 
   H  25    1.1767     2.0940     1.9039     1.0698     0.6200     2.9083 
   H  26    1.6200     2.6200     1.9038     1.9038     0.6200     3.2380 
   H  27    1.1767     2.0940     1.0698     1.9038     0.6201     2.5121 
   H  28    1.4156     1.0813     0.9207     2.2716     2.1997     0.6200 
   H  29    2.1828     1.5967     1.6767     2.9526     2.9967     0.6200 
   H  30    2.9082     2.1114     2.5467     3.5256     3.8024     1.1766 
   H  31    3.2380     2.2901     3.1229     3.6354     4.2101     1.6200 
   H  32    2.5120     1.5200     2.6112     2.7932     3.5086     1.1766 
   H  33    3.8787     4.2936     2.9435     4.8399     3.6952     3.9036 
   H  34    3.5191     4.2335     2.8291     4.3318     2.9743     4.1871 
   H  35    5.1725     5.4870     4.2047     6.1505     5.0401     4.9556 
   H  36    4.8213     4.9903     3.8242     5.8194     4.8567     4.3475 
   H  37    4.0019     4.2577     3.0148     4.9942     3.9880     3.7174 
   H  38    4.9156     5.5659     4.1517     5.7523     4.3985     5.3873 
   H  39    5.7415     6.3431     4.9339     6.6018     5.2626     6.0859 
   H  40    5.5323     6.0152     4.6402     6.4560     5.1991     5.6344 
   H  41    4.0130     3.6932     4.9340     3.1408     4.5352     4.4920 
   H  42    3.5191     2.9743     4.3319     2.8292     4.2335     3.6382 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.7416     0.0000 
   C  15    5.2662     1.7321     0.0000 
   C  16    3.7416     5.2915     7.0000     0.0000 
   C  17    6.2607     2.6458     1.0000     7.8102     0.0000 
   C  18    4.9534     2.0000     1.0000     7.2111     1.7320     0.0000 
   H  19    1.4155     3.6539     5.3599     2.3975     6.2993     5.3103 
   H  20    2.1828     3.5731     5.3052     1.8896     6.1888     5.4046 
   H  21    2.3976     1.4155     3.1022     4.1346     4.0507     3.1102 
   H  22    1.8896     2.1829     3.8918     3.4019     4.8282     3.8982 
   H  23    3.6539     4.1346     5.7859     1.4156     6.5339     6.1177 
   H  24    3.5731     3.4020     5.0193     2.1828     5.7470     5.3985 
   H  25    3.8024     3.1229     4.6777     2.6488     5.3636     5.1218 
   H  26    4.2100     2.6113     4.0017     3.5256     4.6051     4.5628 
   H  27    3.5087     1.8848     3.4584     3.6354     4.1962     3.8824 
   H  28    1.5967     2.2808     3.9443     3.5784     4.9059     3.8588 
   H  29    1.0813     2.6770     4.1858     4.0451     5.1796     3.9064 
   H  30    0.6201     3.5154     4.9224     4.3079     5.9223     4.5182 
   H  31    0.6201     4.3079     5.7762     4.0509     6.7752     5.3940 
   H  32    0.6200     4.0509     5.6571     3.1953     6.6398     5.4246 
   H  33    4.6506     1.2347     0.6201     6.5241     1.6200     0.8743 
   H  34    5.1058     1.4158     1.4158     6.0633     1.8397     2.2901 
   H  35    5.5597     2.5559     1.1766     7.8087     1.5200     0.6200 
   H  36    4.8538     2.3716     1.6200     7.4070     2.2901     0.6200 
   H  37    4.3510     1.4956     1.1766     6.6177     2.1114     0.6200 
   H  38    6.2321     2.5121     1.1766     7.4843     0.6201     2.1115 
   H  39    6.8781     3.2380     1.6199     8.3333     0.6200     2.2900 
   H  40    6.3500     2.9083     1.1766     8.1703     0.6200     1.5200 
   H  41    4.5512     6.6486     8.3705     1.4158     9.2024     8.5255 
   H  42    3.5635     6.0634     7.7952     1.4158     8.6825     7.8438 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    2.2581     2.2963     0.0000 
   H  22    1.4712     1.5290     0.7971     0.0000 
   H  23    2.2581     1.4713     3.1935     2.6081     0.0000 
   H  24    2.2963     1.5291     2.6081     2.1625     0.7970     0.0000 
   H  25    2.6146     1.8924     2.5141     2.2093     1.2440     0.4752 
   H  26    3.2096     2.5855     2.4210     2.4024     2.1182     1.3473 
   H  27    2.7134     2.2573     1.5478     1.6335     2.3393     1.5617 
   H  28    1.4515     1.6888     0.8672     0.3587     2.8905     2.4935 
   H  29    1.6888     2.2063     1.3996     1.1556     3.5595     3.2454 
   H  30    1.9300     2.6420     2.2900     1.9805     4.0953     3.9156 
   H  31    1.8778     2.6726     2.9950     2.5096     4.1351     4.1242 
   H  32    1.0254     1.8216     2.6497     1.9969     3.2709     3.3123 
   H  33    4.7897     4.7804     2.5340     3.3298     5.3634     4.6195 
   H  34    4.8225     4.5703     2.7169     3.3946     4.7419     3.9476 
   H  35    5.9298     6.0144     3.7228     4.5134     6.6894     5.9563 
   H  36    5.3736     5.5565     3.2725     4.0289     6.3937     5.7094 
   H  37    4.6910     4.7975     2.5013     3.2849     5.5564     4.8558 
   H  38    6.1317     5.9466     3.9245     4.6702     6.1663     5.3716 
   H  39    6.8903     6.7529     4.6496     5.4201     7.0291     6.2362 
   H  40    6.5218     6.4815     4.2642     5.0577     6.9375     6.1621 
   H  41    3.4112     3.1244     5.4201     4.6496     2.8161     3.5955 
   H  42    2.5713     2.4939     4.7420     3.9476     2.7170     3.3946 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8768     0.0000 
   H  28    2.5613     2.7569     1.9714     0.0000 
   H  29    3.3460     3.5493     2.7448     0.7970     0.0000 
   H  30    4.0848     4.3798     3.6055     1.6343     0.8924     0.0000 
   H  31    4.3799     4.8185     4.1274     2.2128     1.6310     0.8769 
   H  32    3.6055     4.1273     3.5199     1.7880     1.5201     1.2400 
   H  33    4.3144     3.7144     3.0762     3.3592     3.5713     4.3024 
   H  34    3.5449     2.7672     2.4279     3.5708     4.0620     4.9185 
   H  35    5.6597     5.0565     4.4205     4.4783     4.5194     5.1110 
   H  36    5.4714     4.9803     4.2434     3.9346     3.8552     4.3649 
   H  37    4.6046     4.1035     3.3725     3.2395     3.2961     3.9338 
   H  38    4.9644     4.1672     3.8492     4.7914     5.1550     5.9483 
   H  39    5.8346     5.0430     4.7025     5.5090     5.7969     6.5423 
   H  40    5.8018     5.0811     4.6009     5.0939     5.2776     5.9611 
   H  41    4.0576     4.9336     5.0440     4.7682     5.0981     5.1634 
   H  42    3.8693     4.7287     4.6522     4.0032     4.2188     4.1824 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8769     0.0000 
   H  33    5.1570     5.0512     0.0000 
   H  34    5.6893     5.3587     1.4674     0.0000 
   H  35    5.9877     6.0387     1.3471     2.5890     0.0000 
   H  36    5.2395     5.3697     1.4158     2.8736     0.8768     0.0000 
   H  37    4.8068     4.8121     0.6950     2.1342     1.2400     0.8768 
   H  38    6.7772     6.5623     1.7347     1.4245     2.0380     2.7146 
   H  39    7.3946     7.2514     2.2400     2.2901     1.9721     2.8059 
   H  40    6.8297     6.7734     1.7346     2.3470     1.1121     1.9721 
   H  41    4.6958     3.9415     7.8743     7.4715     9.1324     8.6784 
   H  42    3.6564     2.9451     7.2598     7.0383     8.4602     7.9373 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.3521     0.0000 
   H  39    2.7144     0.8768     0.0000 
   H  40    2.0379     1.2400     0.8768     0.0000 
   H  41    7.9208     8.8901     9.7341     9.5448     0.0000 
   H  42    7.2281     8.4301     9.2441     8.9707     1.0739     0.0000 




ATOMIC CHARGES
   O   1   -0.4497258751
   O   2   -0.4498706927
   O   3   -0.2264791116
   O   4   -0.2267167383
   N   5   -0.2788053932
   N   6   -0.2949974846
   C   7    0.0363216488
   C   8   -0.0416461928
   C   9    0.1024972108
   C  10    0.1024908676
   C  11   -0.0533243758
   C  12   -0.0552031350
   C  13   -0.0652564342
   C  14    0.4004888677
   C  15    0.0206005903
   C  16    0.3976871050
   C  17   -0.0467816684
   C  18   -0.0467816684
   H  19    0.0272562677
   H  20    0.0272562677
   H  21    0.0704476755
   H  22    0.0704476755
   H  23    0.0704475958
   H  24    0.0704475958
   H  25    0.0237192751
   H  26    0.0237192751
   H  27    0.0237192751
   H  28    0.0262842328
   H  29    0.0262842328
   H  30    0.0229777376
   H  31    0.0229777376
   H  32    0.0229777376
   H  33    0.0493695579
   H  34    0.1522614002
   H  35    0.0247381536
   H  36    0.0247381536
   H  37    0.0247381536
   H  38    0.0247381536
   H  39    0.0247381536
   H  40    0.0247381536
   H  41    0.1482400091
   H  42    0.1482400091


BOND ANGLES
   9    1   14   C3   O3   C2    119.999
  10    2   16   C3   O3   C2    119.999
  14    5   15   C2  Nam   C3    120.001
  14    5   34   C2  Nam   HC    120.001
  15    5   34   C3  Nam   HC    119.998
  16    6   41   C2  Nam   HC    120.000
  16    6   42   C2  Nam   HC    119.998
  41    6   42   HC  Nam   HC    120.002
   8    7    9   C3   C3   C3     90.003
   8    7   10   C3   C3   C3     90.000
   8    7   11   C3   C3   C3    179.974
   9    7   10   C3   C3   C3    179.974
   9    7   11   C3   C3   C3     90.000
  10    7   11   C3   C3   C3     89.997
   7    8   12   C3   C3   C3    119.999
   7    8   19   C3   C3   HC    160.002
   7    8   20   C3   C3   HC     80.000
  12    8   19   C3   C3   HC     80.000
  12    8   20   C3   C3   HC    160.002
  19    8   20   HC   C3   HC     80.002
   1    9    7   O3   C3   C3    120.001
   1    9   21   O3   C3   HC     80.000
   1    9   22   O3   C3   HC    160.009
   7    9   21   C3   C3   HC    159.999
   7    9   22   C3   C3   HC     79.990
  21    9   22   HC   C3   HC     80.009
   2   10    7   O3   C3   C3    119.999
   2   10   23   O3   C3   HC     80.006
   2   10   24   O3   C3   HC    159.996
   7   10   23   C3   C3   HC    159.996
   7   10   24   C3   C3   HC     80.006
  23   10   24   HC   C3   HC     79.990
   7   11   25   C3   C3   HC     90.004
   7   11   26   C3   C3   HC    179.974
   7   11   27   C3   C3   HC     90.001
  25   11   26   HC   C3   HC     90.000
  25   11   27   HC   C3   HC    179.974
  26   11   27   HC   C3   HC     89.995
   8   12   13   C3   C3   C3    119.999
   8   12   28   C3   C3   HC     80.006
   8   12   29   C3   C3   HC    159.996
  13   12   28   C3   C3   HC    159.996
  13   12   29   C3   C3   HC     80.006
  28   12   29   HC   C3   HC     79.990
  12   13   30   C3   C3   HC     89.996
  12   13   31   C3   C3   HC    179.974
  12   13   32   C3   C3   HC     89.999
  30   13   31   HC   C3   HC     90.000
  30   13   32   HC   C3   HC    179.974
  31   13   32   HC   C3   HC     90.005
   1   14    3   O3   C2   O2    120.001
   1   14    5   O3   C2  Nam    119.999
   3   14    5   O2   C2  Nam    120.001
   5   15   17  Nam   C3   C3    120.001
   5   15   18  Nam   C3   C3    119.998
   5   15   33  Nam   C3   HC     59.995
  17   15   18   C3   C3   C3    120.001
  17   15   33   C3   C3   HC    179.974
  18   15   33   C3   C3   HC     60.003
   2   16    4   O3   C2   O2    120.001
   2   16    6   O3   C2  Nam    120.001
   4   16    6   O2   C2  Nam    119.998
  15   17   38   C3   C3   HC     90.004
  15   17   39   C3   C3   HC    179.974
  15   17   40   C3   C3   HC     90.001
  38   17   39   HC   C3   HC     89.995
  38   17   40   HC   C3   HC    179.974
  39   17   40   HC   C3   HC     90.000
  15   18   35   C3   C3   HC     90.000
  15   18   36   C3   C3   HC    179.974
  15   18   37   C3   C3   HC     90.000
  35   18   36   HC   C3   HC     90.000
  35   18   37   HC   C3   HC    179.974
  36   18   37   HC   C3   HC     90.000


TORSION ANGLES
  14    1    9    7    179.974
  14    1    9   21      0.026
  14    1    9   22      0.026
   9    1   14    3      0.026
   9    1   14    5    179.974
  16    2   10    7    179.974
  16    2   10   23      0.026
  16    2   10   24      0.026
  10    2   16    4      0.026
  10    2   16    6    179.974
  15    5   14    1    179.974
  15    5   14    3      0.026
  34    5   14    1      0.026
  34    5   14    3    179.974
  14    5   15   17    179.974
  14    5   15   18      0.026
  14    5   15   33      0.026
  34    5   15   17      0.026
  34    5   15   18    179.974
  34    5   15   33    179.974
  41    6   16    2    179.974
  41    6   16    4      0.026
  42    6   16    2      0.026
  42    6   16    4    179.974
   9    7    8   12      0.026
   9    7    8   19    179.974
   9    7    8   20    179.974
  10    7    8   12    179.974
  10    7    8   19      0.026
  10    7    8   20      0.026
  11    7    8   12    179.974
  11    7    8   19      0.026
  11    7    8   20      0.026
   8    7    9    1    179.974
   8    7    9   21      0.026
   8    7    9   22      0.026
  10    7    9    1      0.026
  10    7    9   21    179.974
  10    7    9   22    179.974
  11    7    9    1      0.026
  11    7    9   21    179.974
  11    7    9   22    179.974
   8    7   10    2      0.026
   8    7   10   23    179.974
   8    7   10   24    179.974
   9    7   10    2    179.974
   9    7   10   23      0.026
   9    7   10   24      0.026
  11    7   10    2    179.974
  11    7   10   23      0.026
  11    7   10   24      0.026
   8    7   11   25      0.026
   8    7   11   26    179.974
   8    7   11   27    179.974
   9    7   11   25    179.974
   9    7   11   26      0.026
   9    7   11   27      0.026
  10    7   11   25      0.026
  10    7   11   26    179.974
  10    7   11   27    179.974
   7    8   12   13    179.974
   7    8   12   28      0.026
   7    8   12   29      0.026
  19    8   12   13      0.026
  19    8   12   28    179.974
  19    8   12   29    179.974
  20    8   12   13      0.026
  20    8   12   28    179.974
  20    8   12   29    179.974
   8   12   13   30    179.974
   8   12   13   31    179.974
   8   12   13   32      0.026
  28   12   13   30      0.026
  28   12   13   31      0.026
  28   12   13   32    179.974
  29   12   13   30      0.026
  29   12   13   31      0.026
  29   12   13   32    179.974
   5   15   17   38      0.026
   5   15   17   39      0.026
   5   15   17   40    179.974
  18   15   17   38    179.974
  18   15   17   39    179.974
  18   15   17   40      0.026
  33   15   17   38      0.026
  33   15   17   39      0.026
  33   15   17   40    179.974
   5   15   18   35    179.974
   5   15   18   36    180.000
   5   15   18   37      0.026
  17   15   18   35      0.026
  17   15   18   36    180.000
  17   15   18   37    179.974
  33   15   18   35    179.974
  33   15   18   36    180.000
  33   15   18   37      0.026


CHIRAL ATOMS
  33   15   18   37      0.026