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tert-Butyl (2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate |
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ID: API-9462 CAS:112741-50-1 Supplier:APIchem SMILES:C1C(=O)O[C@H]([C@H](N1C(=O)OC(C)(C)C)c1ccccc1)c1ccccc1 ChemMol.com FORMULA: C21H23NO4
MASS: 353.4116
EXACT MASS: 353.1627082
INTERATOMIC DISTANCES
C 1 C 2 O 3 C 4 C 5 N 6
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C 1 0.0000
C 2 0.8250 0.0000
O 3 1.4241 0.8209 0.0000
C 4 1.6458 1.4241 0.8208 0.0000
C 5 1.4241 1.6458 1.4241 0.8250 0.0000
N 6 0.8251 1.4314 1.6500 1.4314 0.8250 0.0000
O 7 1.4264 0.8248 1.4287 2.1793 2.4706 2.1826
C 8 2.1737 2.4684 2.1777 1.4300 0.8226 1.4213
C 9 2.8484 2.9676 2.4706 1.6499 1.4243 2.1751
C 10 3.5824 3.7700 3.2925 2.4718 2.1748 2.8451
C 11 3.7642 4.1119 3.7704 2.9699 2.4661 2.9584
C 12 3.2783 3.7623 3.5806 2.8495 2.1707 2.4532
C 13 2.4577 2.9595 2.8439 2.1757 1.4198 1.6327
C 14 2.4686 2.1755 1.4240 0.8228 1.4276 2.1826
C 15 2.9682 2.4670 1.6462 1.4273 2.1821 2.8587
C 16 3.7734 3.2912 2.4704 2.1800 2.8564 3.5958
C 17 4.1181 3.7724 2.9695 2.4723 2.9731 3.7798
C 18 3.7697 3.5849 2.8491 2.1763 2.4689 3.2939
C 19 2.9651 2.8476 2.1739 1.4235 1.6460 2.4710
C 20 1.4275 2.1834 2.4750 2.1885 1.4353 0.8250
O 21 1.6445 2.4695 2.9671 2.8559 2.1822 1.4246
O 22 2.1878 2.8657 2.9824 2.4887 1.6637 1.4343
C 23 2.8670 3.6073 3.7919 3.3176 2.4926 2.1922
C 24 3.6054 4.2991 4.3791 3.8014 2.9945 2.8677
C 25 2.9812 3.7879 4.1304 3.7913 2.9855 2.4804
C 26 3.6001 4.3719 4.6016 4.1417 3.3167 2.9804
O 7 C 8 C 9 C 10 C 11 C 12
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O 7 0.0000
C 8 3.2932 0.0000
C 9 3.7749 0.8237 0.0000
C 10 4.5838 1.4238 0.8219 0.0000
C 11 4.9366 1.6434 1.4250 0.8235 0.0000
C 12 4.5734 1.4195 1.6453 1.4277 0.8269 0.0000
C 13 3.7638 0.8180 1.4242 1.6457 1.4265 0.8205
C 14 2.8527 1.6541 1.4345 2.1861 2.8596 2.9728
C 15 2.9686 2.4802 2.1912 2.8659 3.6016 3.7814
C 16 3.7740 2.9803 2.4848 2.9866 3.7904 4.1300
C 17 4.3594 2.8643 2.1929 2.4893 3.3128 3.7898
C 18 4.2778 2.1842 1.4337 1.6600 2.4835 2.9800
C 19 3.5873 1.4337 0.8343 1.4376 2.1900 2.4796
C 20 2.8538 1.6502 2.4739 2.9679 2.8473 2.1662
O 21 2.9632 2.4705 3.2942 3.7707 3.5840 2.8414
O 22 3.6002 1.4362 2.1863 2.4701 2.1710 1.4102
C 23 4.2933 2.1962 2.8679 2.9770 2.4716 1.6449
C 24 5.0262 2.4940 2.9911 2.8685 2.1896 1.4410
C 25 4.3675 2.8633 3.5988 3.7768 3.2919 2.4651
C 26 5.0182 2.9912 3.6118 3.6085 2.9850 2.1943
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.4721 0.0000
C 15 3.2982 0.8261 0.0000
C 16 3.7812 1.4288 0.8242 0.0000
C 17 3.5997 1.6494 1.4290 0.8258 0.0000
C 18 2.8579 1.4251 1.6500 1.4319 0.8293 0.0000
C 19 2.1842 0.8216 1.4283 1.6505 1.4305 0.8228
C 20 1.4209 2.8629 3.6010 4.2917 4.3713 3.7819
O 21 2.1745 3.5934 4.2832 5.0149 5.1508 4.5885
O 22 0.8247 2.9880 3.7947 4.3793 4.3005 3.6043
C 23 1.4438 3.7988 4.6122 5.1713 5.0381 4.3016
C 24 1.6760 4.1481 4.9742 5.4355 5.1790 4.3877
C 25 2.1877 4.3759 5.1628 5.7859 5.7276 5.0253
C 26 2.2045 4.6131 5.4299 5.9714 5.8003 5.0396
C 19 C 20 O 21 O 22 C 23 C 24
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C 19 0.0000
C 20 2.9785 0.0000
O 21 3.7781 0.8203 0.0000
O 22 2.8700 0.8316 1.4313 0.0000
C 23 3.6145 1.4395 1.6599 0.8289 0.0000
C 24 3.8059 2.1935 2.4848 1.4334 0.8249 0.0000
C 25 4.2971 1.6554 1.4415 1.4271 0.8203 1.4248
C 26 4.3886 2.1885 2.1876 1.6530 0.8242 0.8330
C 25 C 26
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C 25 0.0000
C 26 0.8138 0.0000
ATOMIC CHARGES
C 1 0.2068743791
C 2 0.3378845251
O 3 -0.4443960813
C 4 0.2133561336
C 5 0.1458698729
N 6 -0.2293031867
O 7 -0.2481701359
C 8 -0.0003017162
C 9 -0.0025465697
C 10 -0.0002681610
C 11 -0.0000186680
C 12 -0.0002681610
C 13 -0.0025465697
C 14 0.0192878601
C 15 -0.0007550625
C 16 -0.0002083316
C 17 -0.0000171408
C 18 -0.0002083316
C 19 -0.0007550625
C 20 0.4053874226
O 21 -0.2261764089
O 22 -0.4417752740
C 23 0.1378301094
C 24 0.0437415195
C 25 0.0437415195
C 26 0.0437415195
BOND ANGLES
6 1 2 Nam C3 C2 120.335
1 2 3 C3 C2 O3 119.829
1 2 7 C3 C2 O2 119.673
6 5 8 Nam C3 Car 119.228
5 8 9 C3 Car Car 119.802
2 1 6 C2 C3 Nam 120.335
1 6 20 C3 Nam C2 119.786
5 4 14 C3 C3 Car 120.080
4 14 15 C3 Car Car 119.907
7 2 3 O2 C2 O3 120.498
2 3 4 C2 O3 C3 120.339
14 4 5 Car C3 C3 120.080
4 5 8 C3 C3 Car 120.433
4 5 6 C3 C3 Nam 120.338
8 5 6 Car C3 Nam 119.228
5 6 20 C3 Nam C2 120.887
3 2 7 O3 C2 O2 120.498
22 20 21 O3 C2 O2 120.098
21 20 22 O2 C2 O3 120.098
20 22 23 C2 O3 C3 120.196
25 23 24 C3 C3 C3 120.000
26 23 24 C3 C3 C3 60.679
24 23 25 C3 C3 C3 120.000
26 23 25 C3 C3 C3 59.320
24 23 26 C3 C3 C3 60.679
25 23 26 C3 C3 C3 59.320
TORSION ANGLES
14 15 16 17 0.026
6 1 2 3 0.026
6 1 2 7 179.974
15 16 17 18 0.026
4 5 8 9 0.026
4 5 8 13 179.974
6 5 8 9 179.974
6 5 8 13 0.026
16 17 18 19 0.026
2 1 6 5 0.026
2 1 6 20 179.974
17 18 19 14 0.026
18 19 14 4 179.974
18 19 14 15 0.026
3 4 14 19 179.974
3 4 14 15 0.026
5 4 14 19 0.026
5 4 14 15 179.974
5 8 9 10 179.974
13 8 9 10 0.026
1 2 3 4 0.026
7 2 3 4 179.974
8 9 10 11 0.026
2 3 4 14 179.974
2 3 4 5 0.026
9 10 11 12 0.026
14 4 5 8 0.026
14 4 5 6 179.974
3 4 5 8 179.974
3 4 5 6 0.026
10 11 12 13 0.026
8 5 6 1 179.974
8 5 6 20 0.026
4 5 6 1 0.026
4 5 6 20 179.974
11 12 13 8 0.026
12 13 8 5 179.974
12 13 8 9 0.026
1 6 20 21 0.026
1 6 20 22 179.974
5 6 20 21 179.974
5 6 20 22 0.026
19 14 15 16 0.026
4 14 15 16 179.974
6 20 22 23 179.974
21 20 22 23 0.026
20 22 23 24 179.974
20 22 23 25 0.026
20 22 23 26 0.026
CHIRAL ATOMS
C 4 is chiral: counterclockwise
C 5 is chiral: counterclockwise
N 6 is chiral: counterclockwise
C 23 is chiral: counterclockwise
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