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1,4-Bis[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid |
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ID: API-9434 CAS:181995-79-3 Supplier:APIchem SMILES:C1CN(CC(N1C(=O)OC(C)(C)C)C(=O)O)C(=O)OC(C)(C)C ChemMol.com FORMULA: C15H26N2O6
MASS: 330.3767
EXACT MASS: 330.1790866
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 N 6
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C 1 0.0000
C 2 0.8250 0.0000
N 3 1.4242 0.8209 0.0000
C 4 1.6458 1.4241 0.8208 0.0000
C 5 1.4241 1.6458 1.4242 0.8250 0.0000
N 6 0.8250 1.4313 1.6500 1.4313 0.8249 0.0000
C 7 2.1755 1.4203 0.8250 1.4281 2.1807 2.4750
O 8 2.8487 2.1708 1.4245 1.6498 2.4747 2.9746
O 9 2.4668 1.6418 1.4344 2.1867 2.8585 2.9749
C 10 3.2957 2.4707 2.1922 2.8676 3.6028 3.7859
C 11 3.7753 2.9713 2.8676 3.6048 4.2917 4.3687
C 12 3.7742 2.9661 2.4804 2.9843 3.7885 4.1303
C 13 4.1198 3.2948 2.9805 3.6018 4.3692 4.5968
C 14 2.1737 2.4684 2.1777 1.4299 0.8226 1.4213
O 15 2.8483 2.9684 2.4721 1.6513 1.4242 2.1744
O 16 2.4613 2.9637 2.8486 2.1805 1.4245 1.6363
C 17 1.4274 2.1833 2.4750 2.1884 1.4352 0.8250
O 18 1.6444 2.4694 2.9671 2.8558 2.1822 1.4246
O 19 2.1878 2.8657 2.9825 2.4887 1.6637 1.4344
C 20 2.8669 3.6073 3.7919 3.3175 2.4925 2.1922
C 21 3.6053 4.2990 4.3791 3.8013 2.9944 2.8677
C 22 2.9812 3.7879 4.1305 3.7913 2.9855 2.4805
C 23 3.6000 4.3718 4.6016 4.1416 3.3166 2.9804
C 7 O 8 O 9 C 10 C 11 C 12
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C 7 0.0000
O 8 0.8203 0.0000
O 9 0.8316 1.4313 0.0000
C 10 1.4395 1.6599 0.8289 0.0000
C 11 2.1935 2.4848 1.4333 0.8248 0.0000
C 12 1.6554 1.4415 1.4271 0.8203 1.4248 0.0000
C 13 2.1886 2.1877 1.6530 0.8242 0.8330 0.8138
C 14 2.8580 2.9802 3.5989 4.2974 5.0263 4.3804
O 15 2.9797 2.8711 3.7903 4.3847 5.1693 4.3125
O 16 3.5913 3.7822 4.2829 5.0222 5.7161 5.1613
C 17 3.3000 3.7829 3.7784 4.5964 5.1512 4.9552
O 18 3.7711 4.3574 4.1111 4.9399 5.3953 5.4014
O 19 3.7905 4.1384 4.3746 5.1676 5.7865 5.4288
C 20 4.6063 4.9672 5.1631 5.9664 6.5607 6.2503
C 21 5.1689 5.4328 5.7904 6.5710 7.2099 6.7817
C 22 4.9555 5.4183 5.4123 6.2360 6.7552 6.6107
C 23 5.4198 5.7912 5.9551 6.7653 7.3387 7.0674
C 13 C 14 O 15 O 16 C 17 O 18
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C 13 0.0000
C 14 5.0263 0.0000
O 15 5.0350 0.8221 0.0000
O 16 5.7770 0.8226 1.4248 0.0000
C 17 5.4115 1.6502 2.4723 1.4224 0.0000
O 18 5.7641 2.4705 3.2926 2.1751 0.8203 0.0000
O 19 5.9629 1.4363 2.1841 0.8236 0.8317 1.4313
C 20 6.7688 2.1962 2.8652 1.4405 1.4395 1.6599
C 21 7.3543 2.4940 2.9881 1.6714 2.1935 2.4848
C 22 7.0551 2.8634 3.5964 2.1853 1.6555 1.4415
C 23 7.5727 2.9912 3.6091 2.2006 2.1885 2.1876
O 19 C 20 C 21 C 22 C 23
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O 19 0.0000
C 20 0.8288 0.0000
C 21 1.4333 0.8249 0.0000
C 22 1.4271 0.8203 1.4248 0.0000
C 23 1.6529 0.8242 0.8330 0.8137 0.0000
ATOMIC CHARGES
C 1 0.1188447917
C 2 0.1183746495
N 3 -0.2419748261
C 4 0.1282430405
C 5 0.2016532508
N 6 -0.2339712124
C 7 0.4047555748
O 8 -0.2261954527
O 9 -0.4417870770
C 10 0.1378299128
C 11 0.0437415187
C 12 0.0437415187
C 13 0.0437415187
C 14 0.3842936777
O 15 -0.2437496778
O 16 -0.2437496778
C 17 0.4051198723
O 18 -0.2261852330
O 19 -0.4417807401
C 20 0.1378300137
C 21 0.0437415191
C 22 0.0437415191
C 23 0.0437415191
BOND ANGLES
9 7 8 O3 C2 O2 120.098
8 7 9 O2 C2 O3 120.098
7 9 10 C2 O3 C3 120.199
12 10 11 C3 C3 C3 120.006
13 10 11 C3 C3 C3 60.683
11 10 12 C3 C3 C3 120.006
13 10 12 C3 C3 C3 59.323
11 10 13 C3 C3 C3 60.683
12 10 13 C3 C3 C3 59.323
7 3 4 C2 Nam C3 120.387
3 4 5 Nam C3 C3 119.838
14 5 6 Cac C3 Nam 119.240
5 6 17 C3 Nam C2 120.881
16 14 15 O.co2 Cac O.co2 120.060
15 14 16 O.co2 Cac O.co2 120.060
6 5 14 Nam C3 Cac 119.240
5 14 15 C3 Cac O.co2 119.986
5 14 16 C3 Cac O.co2 119.954
4 3 7 C3 Nam C2 120.387
3 7 8 Nam C2 O2 119.949
3 7 9 Nam C2 O3 119.953
6 1 2 Nam C3 C3 120.329
1 2 3 C3 C3 Nam 119.835
2 1 6 C3 C3 Nam 120.329
1 6 17 C3 Nam C2 119.780
19 17 18 O3 C2 O2 120.092
18 17 19 O2 C2 O3 120.092
17 19 20 C2 O3 C3 120.202
22 20 21 C3 C3 C3 119.994
23 20 21 C3 C3 C3 60.679
21 20 22 C3 C3 C3 119.994
23 20 22 C3 C3 C3 59.314
21 20 23 C3 C3 C3 60.679
22 20 23 C3 C3 C3 59.314
TORSION ANGLES
8 7 9 10 0.026
3 7 9 10 179.974
7 9 10 11 179.974
7 9 10 12 0.026
7 9 10 13 0.026
7 3 4 5 179.974
2 3 4 5 0.026
3 4 5 6 0.026
3 4 5 14 179.974
4 5 6 17 179.974
4 5 6 1 0.026
14 5 6 17 0.026
14 5 6 1 179.974
4 5 14 15 0.026
4 5 14 16 179.974
6 5 14 15 179.974
6 5 14 16 0.026
4 3 7 8 0.026
4 3 7 9 179.974
2 3 7 8 179.974
2 3 7 9 0.026
5 6 17 18 179.974
5 6 17 19 0.026
1 6 17 18 0.026
1 6 17 19 179.974
6 1 2 3 0.026
2 1 6 5 0.026
2 1 6 17 179.974
1 2 3 4 0.026
1 2 3 7 179.974
6 17 19 20 179.974
18 17 19 20 0.026
17 19 20 21 179.974
17 19 20 22 0.026
17 19 20 23 0.026
CHIRAL ATOMS
N 3 is chiral: counterclockwise
C 5 is chiral: counterclockwise
N 6 is chiral: counterclockwise
C 10 is chiral: counterclockwise
C 20 is chiral: counterclockwise
COMMENTS
t-butyloxycarbonyl
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