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1-Boc-3-aminopiperidine citric acid |
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ID: CHH15532 CAS:184637-48-7 Supplier:ChemiK Co.,Ltd. SMILES:N1(CC(CCC1)N)C(=O)OC(C)(C)C.C(=O)(CC(O)(C(=O)O)CC(=O)O)O FORMULA: C16H28N2O9
MASS: 392.4015
EXACT MASS: 392.1794805
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.7023 0.0000
C 3 1.2164 0.7023 0.0000
C 4 1.4046 1.2165 0.7023 0.0000
C 5 1.2164 1.4046 1.2164 0.7023 0.0000
C 6 0.7023 1.2165 1.4046 1.2164 0.7023 0.0000
N 7 1.8581 1.2164 0.7023 1.2165 1.8581 2.1069
C 8 0.7023 1.2164 1.8581 2.1069 1.8581 1.2165
O 9 1.2164 1.4045 2.1068 2.5321 2.4327 1.8581
O 10 1.2164 1.8581 2.4328 2.5321 2.1068 1.4046
C 11 1.8581 2.4328 3.0612 3.2183 2.8092 2.1069
C 12 2.1908 2.8496 3.4018 3.4212 2.8956 2.2208
C 13 2.5321 3.0612 3.7162 3.9102 3.5114 2.8092
C 14 1.7582 2.1686 2.8557 3.1616 2.8955 2.2208
C 15 4.2718 3.6491 3.0611 3.2182 3.9101 4.3857
C 16 3.7161 3.0611 2.5320 2.8091 3.5113 3.9101
C 17 3.0612 2.4328 1.8581 2.1069 2.8092 3.2183
O 18 2.4328 1.8581 1.2164 1.4046 2.1068 2.5321
C 19 2.8557 2.1686 1.7582 2.2208 2.8955 3.1616
C 20 3.4018 2.8496 2.1908 2.2208 2.8956 3.4212
C 21 3.1617 2.7200 2.0193 1.8319 2.4401 3.0454
O 22 4.2718 3.7161 3.0611 3.0611 3.7161 4.2718
O 23 4.9159 4.2718 3.7161 3.9101 4.6051 5.0642
O 24 2.2069 1.5074 1.2308 1.8318 2.4400 2.5906
O 25 3.4212 2.7199 2.4055 2.9122 3.5760 3.7947
O 26 3.6983 3.3286 2.6277 2.3083 2.8154 3.4786
O 27 2.4936 2.1152 1.4171 1.1341 1.7407 2.3444
N 7 C 8 O 9 O 10 C 11 C 12
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N 7 0.0000
C 8 2.4328 0.0000
O 9 2.5321 0.7022 0.0000
O 10 3.0612 0.7023 1.2164 0.0000
C 11 3.6492 1.2164 1.4045 0.7023 0.0000
C 12 4.0463 1.6814 2.0431 0.9931 0.7023 0.0000
C 13 4.2719 1.8581 1.8581 1.4046 0.7023 0.9932
C 14 3.3536 1.0575 0.8703 0.9931 0.7022 1.4045
C 15 2.4327 4.8655 4.9159 5.4850 6.0819 6.4617
C 16 1.8580 4.2718 4.2718 4.9159 5.4849 5.9033
C 17 1.2164 3.6492 3.7161 4.2719 4.8656 5.2520
O 18 0.7023 3.0612 3.2183 3.6492 4.2719 4.6157
C 19 1.0575 3.3536 3.2993 4.0223 4.5552 5.0152
C 20 1.6814 4.0463 4.2095 4.6157 5.2520 5.5678
C 21 1.7202 3.8466 4.1228 4.3444 5.0153 5.2520
O 22 2.5320 4.9159 5.0642 5.4849 6.1223 6.4337
O 23 3.0611 5.4849 5.4849 6.1223 6.6993 7.1062
O 24 0.6295 2.6660 2.5974 3.3444 3.8603 4.3372
O 25 1.7202 3.8466 3.6852 4.5368 5.0153 5.5266
O 26 2.4055 4.3968 4.7315 4.8383 5.5266 5.6991
O 27 1.3206 3.1881 3.5164 3.6589 4.3374 4.5552
C 13 C 14 C 15 C 16 C 17 O 18
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C 13 0.0000
C 14 0.9932 0.0000
C 15 6.6993 5.7629 0.0000
C 16 6.0819 5.1289 0.7023 0.0000
C 17 5.4850 4.5552 1.2163 0.7022 0.0000
O 18 4.9160 4.0223 1.8580 1.4045 0.7023 0.0000
C 19 5.1290 4.1632 1.6813 0.9931 0.7022 0.9931
C 20 5.9034 5.0152 1.0576 0.9931 0.7023 0.9931
C 21 5.6938 4.8691 1.7202 1.6813 1.2164 1.0576
O 22 6.7725 5.8786 0.7023 1.2164 1.4045 1.8580
O 23 7.2983 6.3441 0.7023 1.2164 1.8580 2.5320
O 24 4.4278 3.4609 2.3498 1.6814 1.2164 1.0576
O 25 5.5418 4.5552 1.7201 1.0575 1.2163 1.6814
O 26 6.2180 5.4398 2.0193 2.1908 1.8581 1.7582
O 27 5.0224 4.2262 2.2717 2.0431 1.4046 0.8703
C 19 C 20 C 21 O 22 O 23 O 24
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C 19 0.0000
C 20 1.4045 0.0000
C 21 1.8580 0.7023 0.0000
O 22 2.0431 0.8703 1.3205 0.0000
O 23 2.1908 1.7582 2.4054 1.2164 0.0000
O 24 0.7023 1.8580 2.1068 2.6209 2.8895 0.0000
O 25 0.7023 1.8580 2.4327 2.2717 2.0193 1.2165
O 26 2.5320 1.2164 0.7023 1.4171 2.6277 2.8091
O 27 1.8580 1.2164 0.7023 1.9863 2.9735 1.8580
O 25 O 26 O 27
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O 25 0.0000
O 26 3.0611 0.0000
O 27 2.5320 1.2164 0.0000
ATOMIC CHARGES
N 1 -0.2445394666
C 2 0.1156319904
C 3 0.1117369192
C 4 0.0225331825
C 5 0.0231606139
C 6 0.0968254700
N 7 -0.1311032371
C 8 0.4046842372
O 9 -0.2261964657
O 10 -0.4417877090
C 11 0.1378299091
C 12 0.0437415187
C 13 0.0437415187
C 14 0.0437415187
C 15 0.3679567876
C 16 0.1560365471
C 17 0.2401876393
O 18 -0.2129148608
C 19 0.3927475973
C 20 0.1560365471
C 21 0.3679567876
O 22 -0.2455452889
O 23 -0.2455452889
O 24 -0.2429129448
O 25 -0.2429129448
O 26 -0.2455452889
O 27 -0.2455452889
BOND ANGLES
14 11 13 C3 C3 C3 90.011
12 11 13 C3 C3 C3 90.000
13 11 14 C3 C3 C3 90.011
12 11 14 C3 C3 C3 179.974
2 1 8 C3 Nam C2 119.992
1 8 9 Nam C2 O2 120.004
1 8 10 Nam C2 O3 119.992
6 1 8 C3 Nam C2 120.004
1 8 9 Nam C2 O2 120.004
1 8 10 Nam C2 O3 119.992
8 1 2 C2 Nam C3 119.992
1 2 3 Nam C3 C3 119.992
6 1 2 C3 Nam C3 120.004
1 2 3 Nam C3 C3 119.992
7 3 4 N3 C3 C3 120.004
3 4 5 C3 C3 C3 119.997
8 1 6 C2 Nam C3 120.004
2 1 6 C3 Nam C3 120.004
4 3 7 C3 C3 N3 120.004
10 8 9 O3 C2 O2 120.004
9 8 10 O2 C2 O3 120.004
8 10 11 C2 O3 C3 119.992
13 11 12 C3 C3 C3 90.000
14 11 12 C3 C3 C3 179.974
22 15 16 O.co2 Cac C3 119.997
15 16 17 Cac C3 C3 120.002
23 15 16 O.co2 Cac C3 120.006
15 16 17 Cac C3 C3 120.002
19 17 18 Cac C3 O3 89.996
20 17 18 C3 C3 O3 89.993
18 17 19 O3 C3 Cac 89.996
17 19 24 C3 Cac O.co2 120.008
17 19 25 C3 Cac O.co2 119.988
20 17 19 C3 C3 Cac 179.974
17 19 24 C3 Cac O.co2 120.008
17 19 25 C3 Cac O.co2 119.988
18 17 20 O3 C3 C3 89.993
17 20 21 C3 C3 Cac 120.006
19 17 20 Cac C3 C3 179.974
17 20 21 C3 C3 Cac 120.006
16 15 22 C3 Cac O.co2 119.997
23 15 22 O.co2 Cac O.co2 119.997
16 15 23 C3 Cac O.co2 120.006
22 15 23 O.co2 Cac O.co2 119.997
25 19 24 O.co2 Cac O.co2 120.004
24 19 25 O.co2 Cac O.co2 120.004
27 21 26 O.co2 Cac O.co2 119.997
26 21 27 O.co2 Cac O.co2 119.997
TORSION ANGLES
2 1 8 9 0.026
2 1 8 10 179.974
6 1 8 9 179.974
6 1 8 10 0.026
8 1 2 3 179.974
6 1 2 3 0.026
1 2 3 4 0.026
1 2 3 7 179.974
2 3 4 5 0.026
7 3 4 5 179.974
3 4 5 6 0.026
4 5 6 1 0.026
8 1 6 5 179.974
2 1 6 5 0.026
1 8 10 11 179.974
9 8 10 11 0.026
8 10 11 13 179.974
8 10 11 14 0.026
8 10 11 12 179.974
22 15 16 17 0.026
23 15 16 17 179.974
15 16 17 18 0.026
15 16 17 19 179.974
15 16 17 20 0.026
16 17 19 24 179.974
16 17 19 25 0.026
18 17 19 24 0.026
18 17 19 25 179.974
20 17 19 24 0.026
20 17 19 25 179.974
16 17 20 21 179.974
18 17 20 21 0.026
19 17 20 21 0.026
17 20 21 26 179.974
17 20 21 27 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 3 is chiral: counterclockwise
C 11 is chiral: counterclockwise
C 17 is chiral: counterclockwise
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