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(R)-3-Aminomethyl-morpholine-4-carboxylic acid tert-butyl ester |
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ID: B204124 CAS:N/A Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1([C@@H](COCC1)CN)C(=O)OC(C)(C)C FORMULA: C10H20N2O3
MASS: 216.2774
EXACT MASS: 216.1473925
INTERATOMIC DISTANCES
N 1 C 2 C 3 O 4 C 5 C 6
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N 1 0.0000
C 2 1.2500 0.0000
C 3 2.1634 1.2471 0.0000
O 4 2.4978 2.1625 1.2507 0.0000
C 5 2.1625 2.4978 2.1654 1.2500 0.0000
C 6 1.2471 2.1634 2.5000 2.1654 1.2507 0.0000
C 7 1.2507 2.1654 3.3055 3.7484 3.3054 2.1625
O 8 2.1654 3.3074 4.3288 4.5056 3.7484 2.4978
O 9 2.1666 2.5013 3.7484 4.5060 4.3291 3.3054
C 10 2.1654 1.2507 2.1625 3.3054 3.7484 3.3055
N 11 2.5013 2.1666 3.3054 4.3291 4.5060 3.7484
C 12 3.3096 3.7521 4.9992 5.7281 5.4485 4.3292
C 13 3.7521 4.5087 5.7275 6.2499 5.7281 4.5060
C 14 4.5100 5.0027 6.2499 6.9603 6.6150 5.4485
C 15 4.3333 4.5100 5.7281 6.6150 6.4958 5.4485
C 7 O 8 O 9 C 10 N 11 C 12
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C 7 0.0000
O 8 1.2500 0.0000
O 9 1.2507 2.1654 0.0000
C 10 2.5000 3.7500 2.1654 0.0000
N 11 2.1654 3.3074 1.2500 1.2507 0.0000
C 12 2.1667 2.5014 1.2508 3.3083 2.1655 0.0000
C 13 2.5014 2.1667 2.1655 4.3309 3.3075 1.2500
C 14 3.3096 3.3096 2.5014 4.5087 3.3083 1.2507
C 15 3.3096 3.7521 2.1667 3.7521 2.5014 1.2507
C 13 C 14 C 15
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C 13 0.0000
C 14 1.2507 0.0000
C 15 2.1654 1.2500 0.0000
ATOMIC CHARGES
N 1 -0.2411106898
C 2 0.1271302927
C 3 0.1635124005
O 4 -0.3501390151
C 5 0.1637634760
C 6 0.1287929137
C 7 0.4047812363
O 8 -0.2261950793
O 9 -0.4417868440
C 10 0.1316741176
N 11 -0.1294772789
C 12 0.1378299142
C 13 0.0437415187
C 14 0.0437415187
C 15 0.0437415187
BOND ANGLES
6 1 2 C3 Nam C3 120.077
1 2 3 Nam C3 C3 120.077
1 2 10 Nam C3 C3 119.982
7 1 2 C2 Nam C3 119.982
1 2 3 Nam C3 C3 120.077
1 2 10 Nam C3 C3 119.982
10 2 3 C3 C3 C3 119.941
2 3 4 C3 C3 O3 119.941
2 1 6 C3 Nam C3 120.077
7 1 6 C2 Nam C3 119.941
9 7 8 O3 C2 O2 119.982
8 7 9 O2 C2 O3 119.982
7 9 12 C2 O3 C3 120.037
2 1 7 C3 Nam C2 119.982
1 7 8 Nam C2 O2 119.982
1 7 9 Nam C2 O3 120.035
6 1 7 C3 Nam C2 119.941
1 7 8 Nam C2 O2 119.982
1 7 9 Nam C2 O3 120.035
3 2 10 C3 C3 C3 119.941
2 10 11 C3 C3 N3 120.035
15 12 13 C3 C3 C3 119.982
14 12 13 C3 C3 C3 60.018
13 12 15 C3 C3 C3 119.982
14 12 15 C3 C3 C3 59.965
13 12 14 C3 C3 C3 60.018
15 12 14 C3 C3 C3 59.965
TORSION ANGLES
6 1 2 3 0.026
6 1 2 10 179.974
7 1 2 3 179.974
7 1 2 10 0.026
1 2 3 4 0.026
10 2 3 4 179.974
2 3 4 5 0.026
3 4 5 6 0.026
4 5 6 1 0.026
2 1 6 5 0.026
7 1 6 5 179.974
8 7 9 12 0.026
1 7 9 12 179.974
2 1 7 8 179.974
2 1 7 9 0.026
6 1 7 8 0.026
6 1 7 9 179.974
1 2 10 11 0.026
3 2 10 11 179.974
7 9 12 13 0.026
7 9 12 15 179.974
7 9 12 14 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 2 is chiral: clockwise
C 12 is chiral: counterclockwise
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