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N-BOC-piperidine-4-carboxylic acid |
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ID: API-30728 CAS:84358-13-4 Supplier:APIchem SMILES:O(C(=O)N1CCC(CC1)C(=O)O)C(C)(C)C ChemMol.com FORMULA: C11H19NO4
MASS: 229.2729
EXACT MASS: 229.1314081
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 N 5 C 6
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O 1 0.0000
O 2 5.2915 0.0000
O 3 5.0000 1.7320 0.0000
O 4 1.7320 5.0000 5.2915 0.0000
N 5 1.7320 3.6055 3.6055 1.7320 0.0000
C 6 3.6055 1.7320 1.7320 3.6055 2.0000 0.0000
C 7 3.4641 2.0000 2.6457 3.0000 1.7320 1.0000
C 8 3.0000 2.6457 2.0000 3.4641 1.7320 1.0000
C 9 2.0000 3.4641 3.0000 2.6457 1.0000 1.7320
C 10 2.6457 3.0000 3.4641 2.0000 1.0000 1.7320
C 11 4.5826 1.0000 1.0000 4.5826 3.0000 1.0000
C 12 1.0000 4.5826 4.5826 1.0000 1.0000 3.0000
C 13 1.0000 6.2450 6.0000 2.0000 2.6457 4.5826
C 14 2.0000 7.2111 7.0000 2.6457 3.6055 5.5678
C 15 1.4142 6.5927 6.0828 2.9093 3.1196 4.8715
C 16 1.4142 6.0445 6.0828 1.2393 2.5036 4.5020
H 17 4.0601 1.2346 1.8397 3.8242 2.3716 0.6201
H 18 3.5889 2.4059 1.4332 4.0760 2.3451 1.0812
H 19 2.9561 3.1512 2.1944 3.7220 2.0295 1.5968
H 20 3.7220 2.1944 3.1512 2.9561 2.0295 1.5968
H 21 4.0761 1.4332 2.4059 3.5889 2.3451 1.0813
H 22 2.1944 3.7220 2.9561 3.1512 1.5968 2.0295
H 23 1.4332 4.0760 3.5889 2.4059 1.0812 2.3451
H 24 2.4059 3.5889 4.0761 1.4332 1.0813 2.3451
H 25 3.1512 2.9561 3.7220 2.1944 1.5968 2.0295
H 26 1.9038 6.6603 6.6951 1.7777 3.1229 5.1218
H 27 1.9038 6.0010 6.2149 1.0063 2.6112 4.5627
H 28 1.0698 5.4296 5.4721 0.8248 1.8848 3.8823
H 29 1.0698 6.0339 5.4721 2.7583 2.6488 4.3054
H 30 1.9038 6.8728 6.2149 3.4980 3.5256 5.1410
H 31 1.9038 7.1616 6.6951 3.1762 3.6354 5.4494
H 32 2.0939 7.3846 7.0274 3.0874 3.8024 5.6972
H 33 2.6200 7.8144 7.6200 3.1407 4.2100 6.1810
H 34 2.0939 7.0878 7.0274 2.2883 3.5086 5.5055
H 35 5.8808 0.6200 1.8396 5.6200 4.2100 2.2901
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 2.0000 1.0000 0.0000
C 10 1.0000 2.0000 1.7320 0.0000
C 11 1.7320 1.7320 2.6457 2.6457 0.0000
C 12 2.6457 2.6457 1.7320 1.7320 4.0000 0.0000
C 13 4.3589 4.0000 3.0000 3.4641 5.5678 1.7320
C 14 5.2915 5.0000 4.0000 4.3589 6.5574 2.6457
C 15 4.8439 4.1231 3.1623 4.0576 5.8079 2.3942
C 16 4.0664 4.1231 3.1623 3.0880 5.5016 1.5060
H 17 0.8743 1.6200 2.2901 1.8397 0.8743 3.3533
H 18 2.0294 0.6200 1.5967 2.5067 1.4155 3.2657
H 19 2.3451 0.6200 1.0812 2.5068 2.1829 2.8113
H 20 0.6200 2.3451 2.5068 1.0812 2.1829 2.8113
H 21 0.6200 2.0295 2.5068 1.5967 1.4156 3.2657
H 22 2.5068 1.0812 0.6200 2.3451 2.8113 2.1829
H 23 2.5067 1.5967 0.6200 2.0294 3.2657 1.4155
H 24 1.5967 2.5068 2.0295 0.6200 3.2657 1.4156
H 25 1.0812 2.5068 2.3451 0.6200 2.8113 2.1829
H 26 4.6776 4.7270 3.7556 3.6933 6.1215 2.1242
H 27 4.0016 4.3156 3.4095 3.0021 5.5514 1.6788
H 28 3.4584 3.5248 2.5815 2.4900 4.8818 0.8901
H 29 4.3461 3.5248 2.5815 3.6233 5.2246 2.0631
H 30 5.2188 4.3156 3.4095 4.4984 6.0357 2.9035
H 31 5.3673 4.7270 3.7556 4.5352 6.3982 2.8242
H 32 5.5256 5.0383 4.0478 4.6402 6.6677 2.9083
H 33 5.8808 5.6200 4.6200 4.9340 7.1725 3.2380
H 34 5.1222 5.0383 4.0478 4.1517 6.5047 2.5121
H 35 2.6200 3.1407 4.0130 3.6200 1.4158 5.1927
C 13 C 14 C 15 C 16 H 17 H 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 1.0000 1.4142 0.0000
C 16 1.0000 1.4142 2.0000 0.0000
H 17 5.0104 5.9770 5.3768 4.8269 0.0000
H 18 4.5875 5.5866 4.6499 4.7402 1.6309 0.0000
H 19 3.9399 4.9303 3.9117 4.2124 2.2129 0.7971
H 20 4.5429 5.4242 5.1306 4.1174 1.3134 2.6462
H 21 4.9779 5.9114 5.4468 4.6788 0.5869 2.1561
H 22 3.1671 4.1528 3.1320 3.5003 2.6367 1.5278
H 23 2.4267 3.4240 2.5426 2.7042 2.8867 2.1652
H 24 3.1022 3.9317 3.8094 2.5952 2.4530 3.0556
H 25 3.8917 4.7287 4.5641 3.3853 1.9444 2.9498
H 26 1.1766 1.0698 2.0939 0.6200 5.4449 5.3419
H 27 1.6200 1.9038 2.6200 0.6200 4.8149 4.9352
H 28 1.1766 1.9038 2.0939 0.6200 4.2093 4.1438
H 29 1.1766 1.9038 0.6200 2.0939 4.8302 4.0402
H 30 1.6200 1.9038 0.6200 2.6200 5.6811 4.7940
H 31 1.1766 1.0698 0.6200 2.0939 5.9380 5.2619
H 32 1.1766 0.6200 1.0698 1.9038 6.1521 5.5975
H 33 1.6200 0.6200 1.9038 1.9038 6.5813 6.2062
H 34 1.1766 0.6200 1.9038 1.0698 5.8625 5.6443
H 35 6.8428 7.8144 7.1616 6.6603 1.8397 2.8160
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.9532 0.0000
H 21 2.6463 0.7971 0.0000
H 22 0.7846 3.0556 2.9499 0.0000
H 23 1.5278 2.9498 3.0556 0.7971 0.0000
H 24 2.9499 1.5278 2.1652 2.6463 2.1561 0.0000
H 25 3.0556 0.7846 1.5278 2.9532 2.6462 0.7971
H 26 4.7911 4.7078 5.2876 4.0608 3.2703 3.1807
H 27 4.4862 3.9588 4.5940 3.8254 3.0332 2.4390
H 28 3.6472 3.5370 4.0735 2.9636 2.1679 2.0303
H 29 3.2954 4.6777 4.9366 2.5180 1.9625 3.4494
H 30 4.0211 5.5545 5.8054 3.2675 2.7976 4.3066
H 31 4.5291 5.6155 5.9779 3.7480 3.1380 4.2301
H 32 4.8923 5.7194 6.1433 4.1077 3.4417 4.2724
H 33 5.5460 5.9894 6.5001 4.7670 4.0430 4.4811
H 34 5.0447 5.1867 5.7375 4.2881 3.5172 3.6650
H 35 3.5956 2.7952 2.0484 4.2219 4.6304 4.2079
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 3.9621 0.0000
H 27 3.1906 0.8768 0.0000
H 28 2.8269 1.2400 0.8768 0.0000
H 29 4.1667 2.3532 2.6924 2.0000 0.0000
H 30 5.0359 2.6924 3.2400 2.6924 0.8768 0.0000
H 31 5.0069 2.0000 2.6924 2.3532 1.2400 0.8768
H 32 5.0646 1.6640 2.4531 2.2910 1.6640 1.4142
H 33 5.2763 1.4142 2.2910 2.4531 2.4531 2.2910
H 34 4.4543 0.5374 1.4142 1.6640 2.2910 2.4531
H 35 3.5650 7.2769 6.6209 6.0445 6.5927 7.4203
H 31 H 32 H 33 H 34 H 35
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H 31 0.0000
H 32 0.5374 0.0000
H 33 1.4142 0.8768 0.0000
H 34 1.6640 1.2400 0.8768 0.0000
H 35 7.7383 7.9747 8.4201 7.7007 0.0000
ATOMIC CHARGES
O 1 -0.4445314452
O 2 -0.4804181679
O 3 -0.2507058391
O 4 -0.2262375528
N 5 -0.2673787770
C 6 0.0591197941
C 7 -0.0240622185
C 8 -0.0240622185
C 9 0.0185512009
C 10 0.0185512009
C 11 0.3079183137
C 12 0.4033616178
C 13 0.1067898903
C 14 -0.0253133083
C 15 -0.0253133083
C 16 -0.0253133083
H 17 0.0414267304
H 18 0.0288216566
H 19 0.0288216566
H 20 0.0288216566
H 21 0.0288216566
H 22 0.0465664705
H 23 0.0465664705
H 24 0.0465664705
H 25 0.0465664705
H 26 0.0267782877
H 27 0.0267782877
H 28 0.0267782877
H 29 0.0267782877
H 30 0.0267782877
H 31 0.0267782877
H 32 0.0267782877
H 33 0.0267782877
H 34 0.0267782877
H 35 0.2950602983
BOND ANGLES
13 1 12 C3 O3 C2 120.001
12 1 13 C2 O3 C3 120.001
1 13 14 O3 C3 C3 179.974
1 13 15 O3 C3 C3 90.000
1 13 16 O3 C3 C3 90.000
35 2 11 HO O3 C2 120.001
11 2 35 C2 O3 HO 120.001
10 5 9 C3 Nam C3 119.999
5 9 22 Nam C3 HC 160.002
5 9 23 Nam C3 HC 79.995
12 5 9 C2 Nam C3 120.001
5 9 22 Nam C3 HC 160.002
5 9 23 Nam C3 HC 79.995
9 5 10 C3 Nam C3 119.999
5 10 24 Nam C3 HC 80.004
5 10 25 Nam C3 HC 160.002
12 5 10 C2 Nam C3 120.001
5 10 24 Nam C3 HC 80.004
5 10 25 Nam C3 HC 160.002
9 5 12 C3 Nam C2 120.001
10 5 12 C3 Nam C2 120.001
8 6 7 C3 C3 C3 119.999
6 7 10 C3 C3 C3 120.001
6 7 20 C3 C3 HC 160.002
6 7 21 C3 C3 HC 80.004
11 6 7 C2 C3 C3 120.001
6 7 10 C3 C3 C3 120.001
6 7 20 C3 C3 HC 160.002
6 7 21 C3 C3 HC 80.004
17 6 7 HC C3 C3 59.998
6 7 10 C3 C3 C3 120.001
6 7 20 C3 C3 HC 160.002
6 7 21 C3 C3 HC 80.004
7 6 8 C3 C3 C3 119.999
6 8 9 C3 C3 C3 120.001
6 8 18 C3 C3 HC 79.995
6 8 19 C3 C3 HC 160.002
11 6 8 C2 C3 C3 120.001
6 8 9 C3 C3 C3 120.001
6 8 18 C3 C3 HC 79.995
6 8 19 C3 C3 HC 160.002
17 6 8 HC C3 C3 179.974
6 8 9 C3 C3 C3 120.001
6 8 18 C3 C3 HC 79.995
6 8 19 C3 C3 HC 160.002
7 6 11 C3 C3 C2 120.001
8 6 11 C3 C3 C2 120.001
17 6 11 HC C3 C2 60.003
7 6 17 C3 C3 HC 59.998
8 6 17 C3 C3 HC 179.974
11 6 17 C2 C3 HC 60.003
20 7 10 HC C3 C3 79.997
7 10 24 C3 C3 HC 159.996
7 10 25 C3 C3 HC 79.997
21 7 10 HC C3 C3 159.996
7 10 24 C3 C3 HC 159.996
7 10 25 C3 C3 HC 79.997
10 7 20 C3 C3 HC 79.997
21 7 20 HC C3 HC 79.999
10 7 21 C3 C3 HC 159.996
20 7 21 HC C3 HC 79.999
18 8 9 HC C3 C3 160.004
8 9 22 C3 C3 HC 79.997
8 9 23 C3 C3 HC 160.004
19 8 9 HC C3 C3 79.997
8 9 22 C3 C3 HC 79.997
8 9 23 C3 C3 HC 160.004
9 8 18 C3 C3 HC 160.004
19 8 18 HC C3 HC 80.007
9 8 19 C3 C3 HC 79.997
18 8 19 HC C3 HC 80.007
23 9 22 HC C3 HC 80.007
22 9 23 HC C3 HC 80.007
25 10 24 HC C3 HC 79.999
24 10 25 HC C3 HC 79.999
15 13 14 C3 C3 C3 90.000
13 14 32 C3 C3 HC 90.000
13 14 33 C3 C3 HC 179.974
13 14 34 C3 C3 HC 90.000
16 13 14 C3 C3 C3 90.000
13 14 32 C3 C3 HC 90.000
13 14 33 C3 C3 HC 179.974
13 14 34 C3 C3 HC 90.000
14 13 15 C3 C3 C3 90.000
13 15 29 C3 C3 HC 90.000
13 15 30 C3 C3 HC 179.974
13 15 31 C3 C3 HC 90.000
16 13 15 C3 C3 C3 179.974
13 15 29 C3 C3 HC 90.000
13 15 30 C3 C3 HC 179.974
13 15 31 C3 C3 HC 90.000
14 13 16 C3 C3 C3 90.000
13 16 26 C3 C3 HC 90.000
13 16 27 C3 C3 HC 179.974
13 16 28 C3 C3 HC 90.000
15 13 16 C3 C3 C3 179.974
13 16 26 C3 C3 HC 90.000
13 16 27 C3 C3 HC 179.974
13 16 28 C3 C3 HC 90.000
33 14 32 HC C3 HC 90.000
34 14 32 HC C3 HC 179.974
32 14 33 HC C3 HC 90.000
34 14 33 HC C3 HC 90.000
32 14 34 HC C3 HC 179.974
33 14 34 HC C3 HC 90.000
30 15 29 HC C3 HC 90.000
31 15 29 HC C3 HC 179.974
29 15 30 HC C3 HC 90.000
31 15 30 HC C3 HC 90.000
29 15 31 HC C3 HC 179.974
30 15 31 HC C3 HC 90.000
27 16 26 HC C3 HC 90.000
28 16 26 HC C3 HC 179.974
26 16 27 HC C3 HC 90.000
28 16 27 HC C3 HC 90.000
26 16 28 HC C3 HC 179.974
27 16 28 HC C3 HC 90.000
TORSION ANGLES
13 1 12 4 0.026
13 1 12 5 179.974
12 1 13 14 180.000
12 1 13 15 179.974
12 1 13 16 0.026
35 2 11 3 0.026
35 2 11 6 179.974
10 5 9 8 0.026
10 5 9 22 179.974
10 5 9 23 179.974
12 5 9 8 179.974
12 5 9 22 0.026
12 5 9 23 0.026
9 5 10 7 0.026
9 5 10 24 179.974
9 5 10 25 179.974
12 5 10 7 179.974
12 5 10 24 0.026
12 5 10 25 0.026
9 5 12 1 0.026
9 5 12 4 179.974
10 5 12 1 179.974
10 5 12 4 0.026
8 6 7 10 0.026
8 6 7 20 179.974
8 6 7 21 179.974
11 6 7 10 179.974
11 6 7 20 0.026
11 6 7 21 0.026
17 6 7 10 179.974
17 6 7 20 0.026
17 6 7 21 0.026
7 6 8 9 0.026
7 6 8 18 179.974
7 6 8 19 179.974
11 6 8 9 179.974
11 6 8 18 0.026
11 6 8 19 0.026
17 6 8 9 0.026
17 6 8 18 179.974
17 6 8 19 179.974
7 6 11 2 0.026
7 6 11 3 179.974
8 6 11 2 179.974
8 6 11 3 0.026
17 6 11 2 0.026
17 6 11 3 179.974
6 7 10 5 0.026
6 7 10 24 179.974
6 7 10 25 179.974
20 7 10 5 179.974
20 7 10 24 0.026
20 7 10 25 0.026
21 7 10 5 179.974
21 7 10 24 0.026
21 7 10 25 0.026
6 8 9 5 0.026
6 8 9 22 179.974
6 8 9 23 179.974
18 8 9 5 179.974
18 8 9 22 0.026
18 8 9 23 0.026
19 8 9 5 179.974
19 8 9 22 0.026
19 8 9 23 0.026
1 13 14 32 180.000
1 13 14 33 180.000
1 13 14 34 180.000
15 13 14 32 0.026
15 13 14 33 180.000
15 13 14 34 179.974
16 13 14 32 179.974
16 13 14 33 180.000
16 13 14 34 0.026
1 13 15 29 0.026
1 13 15 30 180.000
1 13 15 31 179.974
14 13 15 29 179.974
14 13 15 30 180.000
14 13 15 31 0.026
16 13 15 29 180.000
16 13 15 30 180.000
16 13 15 31 180.000
1 13 16 26 179.974
1 13 16 27 180.000
1 13 16 28 0.026
14 13 16 26 0.026
14 13 16 27 180.000
14 13 16 28 179.974
15 13 16 26 180.000
15 13 16 27 180.000
15 13 16 28 180.000
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