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3-(N-tert-butoxycarbonyl-N-methylamino)pyrrolidine |
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ID: CHH16012 CAS:172478-00-1 Supplier:ChemiK Co.,Ltd. SMILES:N1CC(CC1)N(C)C(=O)OC(C)(C)C FORMULA: C10H20N2O2
MASS: 200.2780
EXACT MASS: 200.1524779
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 N 6
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N 1 0.0000
C 2 0.7483 0.0000
C 3 1.2108 0.7483 0.0000
C 4 1.2108 1.2108 0.7483 0.0000
C 5 0.7483 1.2108 1.2108 0.7484 0.0000
N 6 1.9363 1.3334 0.7483 1.3335 1.9363 0.0000
C 7 2.4931 2.0030 1.2961 1.5629 2.2904 0.7484
C 8 2.2904 1.5628 1.2961 2.0030 2.4932 0.7483
O 9 3.0346 2.3110 1.9798 2.6287 3.1905 1.2961
O 10 2.1117 1.3743 1.4966 2.2422 2.5297 1.2960
C 11 2.7633 2.0574 2.2449 2.9901 3.2474 1.9798
C 12 2.5344 1.9416 2.3663 3.0633 3.1453 2.3343
C 13 3.4543 2.7743 2.9932 3.7382 3.9764 2.6980
C 14 3.1572 2.4116 2.3663 3.1013 3.5097 1.8734
C 7 C 8 O 9 O 10 C 11 C 12
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C 7 0.0000
C 8 1.2962 0.0000
O 9 1.4966 0.7483 0.0000
O 10 1.9798 0.7482 1.2961 0.0000
C 11 2.5922 1.2960 1.4966 0.7483 0.0000
C 12 3.0363 1.7915 2.1770 1.0583 0.7483 0.0000
C 13 3.2618 1.9798 1.9798 1.4966 0.7483 1.0583
C 14 2.3108 1.1269 0.9274 1.0583 0.7483 1.4966
C 13 C 14
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C 13 0.0000
C 14 1.0583 0.0000
ATOMIC CHARGES
N 1 -0.2162447732
C 2 0.1085519619
C 3 0.0973918829
C 4 0.0401889320
C 5 0.0905146517
N 6 -0.2444272919
C 7 0.1182687828
C 8 0.4046855528
O 9 -0.2261964591
O 10 -0.4417877050
C 11 0.1378299091
C 12 0.0437415187
C 13 0.0437415187
C 14 0.0437415187
BOND ANGLES
5 1 2 C3 N3 C3 108.006
1 2 3 N3 C3 C3 107.996
6 3 4 Nam C3 C3 126.004
3 4 5 C3 C3 C3 107.999
2 1 5 C3 N3 C3 108.006
8 6 7 C2 Nam C3 120.001
10 8 9 O3 C2 O2 120.007
14 11 12 C3 C3 C3 179.974
13 11 12 C3 C3 C3 90.000
12 11 14 C3 C3 C3 179.974
13 11 14 C3 C3 C3 90.000
12 11 13 C3 C3 C3 90.000
14 11 13 C3 C3 C3 90.000
9 8 10 O2 C2 O3 120.007
8 10 11 C2 O3 C3 119.998
7 6 8 C3 Nam C2 120.001
6 8 9 Nam C2 O2 119.995
6 8 10 Nam C2 O3 119.998
4 3 6 C3 C3 Nam 126.004
3 6 7 C3 Nam C3 119.994
3 6 8 C3 Nam C2 120.005
TORSION ANGLES
5 1 2 3 0.026
1 2 3 4 0.026
1 2 3 6 179.974
2 3 4 5 0.026
6 3 4 5 179.974
3 4 5 1 0.026
2 1 5 4 0.026
8 10 11 12 179.974
8 10 11 14 0.026
8 10 11 13 180.000
9 8 10 11 0.026
6 8 10 11 179.974
7 6 8 9 0.026
7 6 8 10 179.974
3 6 8 9 179.974
3 6 8 10 0.026
2 3 6 7 179.974
2 3 6 8 0.026
4 3 6 7 0.026
4 3 6 8 179.974
CHIRAL ATOMS
C 3 is chiral: counterclockwise
N 6 is chiral: counterclockwise
C 11 is chiral: counterclockwise
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