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tert-butyl 6-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
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ID: Cs00328
CAS:1194376-44-7 Supplier:Clousem SMILES:C1N(CC2(C1)CCNC2=O)C(=O)OC(C)(C)C FORMULA: C12H20N2O3
MASS: 240.2988
EXACT MASS: 240.1473925
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
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C 1 0.0000
N 2 1.5231 0.0000
C 3 2.4643 1.5229 0.0000
C 4 2.4642 2.4642 1.5231 0.0000
C 5 1.5229 2.4643 2.4643 1.5230 0.0000
C 6 3.8032 3.2728 1.7904 1.5231 3.0460 0.0000
C 7 4.9286 4.6873 3.2729 2.4643 3.8033 1.5230
N 8 4.6873 4.9286 3.8033 2.4643 3.2729 2.4643
C 9 3.2728 3.8032 3.0460 1.5230 1.7904 2.4643
O 10 3.3684 4.4172 4.1294 2.7140 1.9596 3.9410
O 11 4.0766 2.6379 3.1809 4.6616 5.0743 4.7278
C 12 5.3501 4.0295 4.7035 6.1764 6.4935 6.2264
C 13 6.7281 5.4912 6.2262 7.6944 7.9511 7.7346
C 14 4.8138 3.8130 4.9171 6.2265 6.1764 6.6355
C 15 6.2220 4.7511 4.9705 6.4935 7.1289 6.1763
C 16 2.7140 1.5230 2.7140 3.9409 3.9409 4.4911
O 17 3.1809 2.6379 4.0766 5.0743 4.6616 5.8655
C 7 N 8 C 9 O 10 O 11 C 12
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C 7 0.0000
N 8 1.5231 0.0000
C 9 2.4643 1.5230 0.0000
O 10 3.9410 2.7140 1.5230 0.0000
O 11 6.2441 6.9749 6.1630 7.0001 0.0000
C 12 7.7341 8.4973 7.6688 8.4417 1.5230 0.0000
C 13 9.2349 10.0199 9.1803 9.9078 3.0460 1.5230
C 14 8.1554 8.6686 7.6157 8.1265 2.1538 1.5230
C 15 7.6001 8.5966 8.0163 9.0070 2.1538 1.5230
C 16 5.9868 6.3944 5.3231 5.9005 1.5230 2.6379
O 17 7.3160 7.5288 6.2862 6.5493 2.6379 3.0460
C 13 C 14 C 15 C 16 O 17
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C 13 0.0000
C 14 2.1538 0.0000
C 15 2.1538 3.0460 0.0000
C 16 4.0295 2.2936 3.6463 0.0000
O 17 4.0295 1.8875 4.4308 1.5229 0.0000
ATOMIC CHARGES
C 1 0.0972752856
N 2 -0.2455276706
C 3 0.1053884919
C 4 0.0921377496
C 5 0.0320141218
C 6 0.0338236034
C 7 0.1156806556
N 8 -0.2053850265
C 9 0.2421779720
O 10 -0.2733082637
O 11 -0.4417879940
C 12 0.1378299074
C 13 0.0437415187
C 14 0.0437415187
C 15 0.0437415187
C 16 0.4046535340
O 17 -0.2261969225
BOND ANGLES
16 2 3 C2 Nam C3 126.005
2 3 4 Nam C3 C3 107.999
6 4 5 C3 C3 C3 179.974
4 5 1 C3 C3 C3 108.001
5 4 6 C3 C3 C3 179.974
4 6 7 C3 C3 C3 108.000
10 9 4 O2 C2 C3 126.001
9 4 5 C2 C3 C3 72.002
9 4 6 C2 C3 C3 108.001
4 9 10 C3 C2 O2 126.001
3 2 16 C3 Nam C2 126.005
2 16 17 Nam C2 O2 120.006
16 11 12 C2 O3 C3 120.001
11 12 13 O3 C3 C3 179.974
11 12 14 O3 C3 C3 90.000
11 12 15 O3 C3 C3 90.000
14 12 13 C3 C3 C3 90.000
15 12 13 C3 C3 C3 90.000
13 12 14 C3 C3 C3 90.000
15 12 14 C3 C3 C3 179.974
13 12 15 C3 C3 C3 90.000
14 12 15 C3 C3 C3 179.974
12 11 16 C3 O3 C2 120.001
11 16 17 O3 C2 O2 119.998
TORSION ANGLES
5 1 2 3 0.026
5 1 2 16 179.974
1 2 3 4 0.026
16 2 3 4 179.974
2 3 4 5 0.026
2 3 4 6 179.974
2 3 4 9 179.974
3 4 5 1 0.026
6 4 5 1 0.026
9 4 5 1 179.974
4 5 1 2 0.026
3 4 6 7 179.974
5 4 6 7 179.974
9 4 6 7 0.026
4 6 7 8 0.026
6 7 8 9 0.026
7 8 9 4 0.026
7 8 9 10 179.974
8 9 4 3 0.026
8 9 4 5 179.974
8 9 4 6 0.026
10 9 4 3 179.974
10 9 4 5 0.026
10 9 4 6 179.974
1 2 16 17 0.026
1 2 16 11 179.974
3 2 16 17 179.974
3 2 16 11 0.026
16 11 12 13 180.000
16 11 12 14 0.026
16 11 12 15 179.974
12 11 16 2 179.974
12 11 16 17 0.026
CHIRAL ATOMS
C 4 is chiral: counterclockwise
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