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1-Boc-2-methylpiperazine |
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ID: API-9417 CAS:120737-78-2 Supplier:APIchem SMILES:O(C(C)(C)C)C(=O)N1C(CNCC1)C ChemMol.com FORMULA: C10H20N2O2
MASS: 200.2780
EXACT MASS: 200.1524779
INTERATOMIC DISTANCES
O 1 O 2 N 3 N 4 C 5 C 6
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O 1 0.0000
O 2 1.7321 0.0000
N 3 1.7321 1.7320 0.0000
N 4 3.6056 3.6055 2.0000 0.0000
C 5 2.6458 2.0000 1.0000 1.7320 0.0000
C 6 3.4641 3.0000 1.7320 1.0000 1.0000 0.0000
C 7 2.0000 2.6458 1.0001 1.7321 1.7321 2.0000
C 8 3.0000 3.4641 1.7321 1.0001 2.0000 1.7321
C 9 3.0000 1.7320 1.7320 2.6457 1.0000 1.7320
C 10 1.0000 2.0000 2.6458 4.5826 3.4641 4.3589
C 11 1.0001 1.0000 1.0000 3.0000 1.7320 2.6457
C 12 2.0000 2.6458 3.6056 5.5678 4.3589 5.2915
C 13 1.4142 2.9094 3.1197 4.8716 4.0576 4.8440
C 14 1.4142 1.2393 2.5036 4.5020 3.0880 4.0664
H 15 2.0791 1.1500 0.9341 2.5045 0.8500 1.8500
H 16 4.0761 3.5889 2.3451 1.0812 1.5967 0.6200
H 17 3.7220 2.9561 2.0295 1.5968 1.0812 0.6200
H 18 1.4332 2.4059 1.0813 2.3451 2.0295 2.5068
H 19 2.1944 3.1513 1.5969 2.0296 2.3452 2.5069
H 20 2.9561 3.7220 2.0296 1.5969 2.5069 2.3452
H 21 3.5889 4.0761 2.3451 1.0813 2.5068 2.0295
H 22 4.2101 4.2100 2.6200 0.6200 2.2901 1.4158
H 23 3.5505 2.3520 2.1114 2.5121 1.1766 1.5200
H 24 3.3533 1.8396 2.2900 3.2379 1.6199 2.2900
H 25 2.4825 1.1121 1.5200 2.9083 1.1766 2.1114
H 26 1.0698 0.8248 1.8848 3.8823 2.4901 3.4584
H 27 1.9038 1.0063 2.6112 4.5627 3.0021 4.0016
H 28 1.9038 1.7777 3.1229 5.1218 3.6933 4.6776
H 29 1.9038 3.1763 3.6355 5.4495 4.5353 5.3674
H 30 1.9038 3.4981 3.5257 5.1411 4.4985 5.2189
H 31 1.0698 2.7584 2.6489 4.3054 3.6234 4.3461
H 32 2.0939 2.2884 3.5086 5.5055 4.1517 5.1222
H 33 2.6200 3.1408 4.2101 6.1810 4.9340 5.8809
H 34 2.0939 3.0875 3.8024 5.6972 4.6403 5.5256
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 2.6458 3.0000 0.0000
C 10 3.0000 4.0000 3.6056 0.0000
C 11 1.7321 2.6458 2.0000 1.7321 0.0000
C 12 4.0000 5.0000 4.3589 1.0000 2.6458 0.0000
C 13 3.1623 4.1231 4.3814 1.0000 2.3942 1.4142
C 14 3.1623 4.1231 2.9671 1.0000 1.5060 1.4142
H 15 1.9294 2.5343 0.9341 2.7609 1.0828 3.5948
H 16 2.5068 2.0295 2.1829 4.9779 3.2657 5.9114
H 17 2.5069 2.3452 1.4155 4.5429 2.8113 5.4243
H 18 0.6200 1.5967 2.8113 2.4267 1.4156 3.4240
H 19 0.6200 1.0812 3.2657 3.1671 2.1830 4.1528
H 20 1.0812 0.6200 3.4977 3.9399 2.8114 4.9303
H 21 1.5967 0.6200 3.4977 4.5875 3.2657 5.5866
H 22 2.2901 1.4158 3.1407 5.1927 3.6200 6.1810
H 23 2.9083 3.0634 0.6200 4.2047 2.5557 4.9753
H 24 3.2380 3.6200 0.6200 3.8242 2.3715 4.4726
H 25 2.5121 3.0634 0.6200 3.0148 1.4955 3.7437
H 26 2.5815 3.5248 2.4675 1.1766 0.8901 1.9038
H 27 3.4095 4.3156 2.6845 1.6200 1.6788 1.9038
H 28 3.7556 4.7270 3.5055 1.1766 2.1242 1.0698
H 29 3.7556 4.7270 4.7624 1.1766 2.8243 1.0698
H 30 3.4095 4.3156 4.9033 1.6200 2.9036 1.9038
H 31 2.5815 3.5248 4.0596 1.1766 2.0632 1.9038
H 32 4.0478 5.0383 4.0203 1.1766 2.5121 0.6200
H 33 4.6200 5.6200 4.8708 1.6200 3.2380 0.6200
H 34 4.0478 5.0383 4.7546 1.1766 2.9083 0.6200
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 2.0000 0.0000
H 15 3.4766 2.2712 0.0000
H 16 5.4468 4.6788 2.4418 0.0000
H 17 5.1307 4.1174 1.8462 0.7971 0.0000
H 18 2.5426 2.7042 1.9624 3.0556 2.9499 0.0000
H 19 3.1320 3.5003 2.5309 2.9499 3.0557 0.7971
H 20 3.9117 4.2124 2.9196 2.6463 2.9533 1.5278
H 21 4.6499 4.7402 3.1140 2.1561 2.6463 2.1652
H 22 5.4495 5.1218 3.0937 1.2045 1.9203 2.9097
H 23 4.9493 3.5866 1.4729 1.8217 1.0254 3.1810
H 24 4.6791 3.0585 1.4035 2.6726 1.8776 3.3547
H 25 3.8295 2.3480 0.5866 2.6420 1.9300 2.5410
H 26 2.0939 0.6200 1.6961 4.0735 3.5371 2.1679
H 27 2.6200 0.6200 2.1529 4.5940 3.9588 3.0332
H 28 2.0939 0.6200 2.8651 5.2876 4.7078 3.2703
H 29 0.6200 2.0939 3.8907 5.9779 5.6156 3.1380
H 30 0.6200 2.6200 3.9823 5.8054 5.5545 2.7976
H 31 0.6200 2.0939 3.1313 4.9366 4.6778 1.9625
H 32 1.9038 1.0698 3.3405 5.7375 5.1867 3.5172
H 33 1.9038 1.9038 4.1489 6.5001 5.9895 4.0430
H 34 1.0698 1.9038 3.9313 6.1433 5.7195 3.4417
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.7846 0.0000
H 21 1.5278 0.7971 0.0000
H 22 2.4960 1.9204 1.2046 0.0000
H 23 3.5194 3.6212 3.4820 2.9170 0.0000
H 24 3.8564 4.1143 4.1142 3.7058 0.8768 0.0000
H 25 3.1165 3.4820 3.6211 3.4624 1.2399 0.8768
H 26 2.9636 3.6472 4.1438 4.5020 3.0793 2.6501
H 27 3.8254 4.4862 4.9352 5.1752 3.2988 2.6630
H 28 4.0608 4.7911 5.3419 5.7416 4.1248 3.5291
H 29 3.7480 4.5291 5.2619 6.0357 5.3522 4.9994
H 30 3.2675 4.0211 4.7940 5.6917 5.4522 5.2351
H 31 2.5180 3.2954 4.0402 4.8716 4.5951 4.4230
H 32 4.2881 5.0447 5.6443 6.1249 4.6403 4.0622
H 33 4.7670 5.5460 6.2062 6.7954 5.4903 4.9340
H 34 4.1077 4.8923 5.5975 6.2978 5.3613 4.9271
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 1.8609 0.0000
H 27 2.0737 0.8768 0.0000
H 28 2.8865 1.2400 0.8768 0.0000
H 29 4.1814 2.3532 2.6924 2.0000 0.0000
H 30 4.3734 2.6924 3.2400 2.6924 0.8768 0.0000
H 31 3.5518 2.0000 2.6924 2.3532 1.2400 0.8768
H 32 3.4004 1.6640 1.4142 0.5374 1.6640 2.4531
H 33 4.2514 2.4531 2.2910 1.4142 1.4142 2.2910
H 34 4.1517 2.2910 2.4531 1.6640 0.5374 1.4142
H 31 H 32 H 33 H 34
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H 31 0.0000
H 32 2.2910 0.0000
H 33 2.4531 0.8768 0.0000
H 34 1.6640 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4445249141
O 2 -0.2262270079
N 3 -0.2622226916
N 4 -0.3127434145
C 5 0.0388153236
C 6 0.0144625488
C 7 0.0306591566
C 8 0.0118993517
C 9 -0.0451259331
C 10 0.1067900062
C 11 0.4036727252
C 12 -0.0253133078
C 13 -0.0253133078
C 14 -0.0253133078
H 15 0.0511224338
H 16 0.0442099285
H 17 0.0442099285
H 18 0.0478106299
H 19 0.0478106299
H 20 0.0439387727
H 21 0.0439387727
H 22 0.1220563011
H 23 0.0247942620
H 24 0.0247942620
H 25 0.0247942620
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
BOND ANGLES
11 1 10 C2 O3 C3 119.998
1 10 12 O3 C3 C3 179.974
1 10 13 O3 C3 C3 90.000
1 10 14 O3 C3 C3 90.000
10 1 11 C3 O3 C2 119.998
7 3 5 C3 Nam C3 120.001
3 5 6 Nam C3 C3 120.001
3 5 9 Nam C3 C3 119.999
3 5 15 Nam C3 HC 59.999
11 3 5 C2 Nam C3 120.001
3 5 6 Nam C3 C3 120.001
3 5 9 Nam C3 C3 119.999
3 5 15 Nam C3 HC 59.999
5 3 7 C3 Nam C3 120.001
3 7 8 Nam C3 C3 119.998
3 7 18 Nam C3 HC 79.998
3 7 19 Nam C3 HC 160.005
11 3 7 C2 Nam C3 119.998
3 7 8 Nam C3 C3 119.998
3 7 18 Nam C3 HC 79.998
3 7 19 Nam C3 HC 160.005
5 3 11 C3 Nam C2 120.001
7 3 11 C3 Nam C2 119.998
8 4 6 C3 N3 C3 120.001
4 6 16 N3 C3 HC 79.995
4 6 17 N3 C3 HC 160.002
22 4 6 HC N3 C3 120.001
4 6 16 N3 C3 HC 79.995
4 6 17 N3 C3 HC 160.002
6 4 8 C3 N3 C3 120.001
4 8 20 N3 C3 HC 160.005
4 8 21 N3 C3 HC 79.998
22 4 8 HC N3 C3 119.998
4 8 20 N3 C3 HC 160.005
4 8 21 N3 C3 HC 79.998
6 4 22 C3 N3 HC 120.001
8 4 22 C3 N3 HC 119.998
9 5 6 C3 C3 C3 120.001
5 6 16 C3 C3 HC 160.004
5 6 17 C3 C3 HC 79.997
15 5 6 HC C3 C3 179.974
5 6 16 C3 C3 HC 160.004
5 6 17 C3 C3 HC 79.997
6 5 9 C3 C3 C3 120.001
5 9 23 C3 C3 HC 90.001
5 9 24 C3 C3 HC 179.974
5 9 25 C3 C3 HC 89.999
15 5 9 HC C3 C3 59.999
5 9 23 C3 C3 HC 90.001
5 9 24 C3 C3 HC 179.974
5 9 25 C3 C3 HC 89.999
6 5 15 C3 C3 HC 179.974
9 5 15 C3 C3 HC 59.999
17 6 16 HC C3 HC 80.007
16 6 17 HC C3 HC 80.007
18 7 8 HC C3 C3 160.004
7 8 20 C3 C3 HC 79.997
7 8 21 C3 C3 HC 160.004
19 7 8 HC C3 C3 79.997
7 8 20 C3 C3 HC 79.997
7 8 21 C3 C3 HC 160.004
8 7 18 C3 C3 HC 160.004
19 7 18 HC C3 HC 80.007
8 7 19 C3 C3 HC 79.997
18 7 19 HC C3 HC 80.007
21 8 20 HC C3 HC 80.007
20 8 21 HC C3 HC 80.007
24 9 23 HC C3 HC 90.000
25 9 23 HC C3 HC 179.974
23 9 24 HC C3 HC 90.000
25 9 24 HC C3 HC 90.000
23 9 25 HC C3 HC 179.974
24 9 25 HC C3 HC 90.000
13 10 12 C3 C3 C3 90.000
10 12 32 C3 C3 HC 90.000
10 12 33 C3 C3 HC 179.974
10 12 34 C3 C3 HC 90.000
14 10 12 C3 C3 C3 90.000
10 12 32 C3 C3 HC 90.000
10 12 33 C3 C3 HC 179.974
10 12 34 C3 C3 HC 90.000
12 10 13 C3 C3 C3 90.000
10 13 29 C3 C3 HC 90.000
10 13 30 C3 C3 HC 179.974
10 13 31 C3 C3 HC 90.000
14 10 13 C3 C3 C3 179.974
10 13 29 C3 C3 HC 90.000
10 13 30 C3 C3 HC 179.974
10 13 31 C3 C3 HC 90.000
12 10 14 C3 C3 C3 90.000
10 14 26 C3 C3 HC 90.000
10 14 27 C3 C3 HC 179.974
10 14 28 C3 C3 HC 90.000
13 10 14 C3 C3 C3 179.974
10 14 26 C3 C3 HC 90.000
10 14 27 C3 C3 HC 179.974
10 14 28 C3 C3 HC 90.000
33 12 32 HC C3 HC 90.000
34 12 32 HC C3 HC 179.974
32 12 33 HC C3 HC 90.000
34 12 33 HC C3 HC 90.000
32 12 34 HC C3 HC 179.974
33 12 34 HC C3 HC 90.000
30 13 29 HC C3 HC 90.000
31 13 29 HC C3 HC 179.974
29 13 30 HC C3 HC 90.000
31 13 30 HC C3 HC 90.000
29 13 31 HC C3 HC 179.974
30 13 31 HC C3 HC 90.000
27 14 26 HC C3 HC 90.000
28 14 26 HC C3 HC 179.974
26 14 27 HC C3 HC 90.000
28 14 27 HC C3 HC 90.000
26 14 28 HC C3 HC 179.974
27 14 28 HC C3 HC 90.000
TORSION ANGLES
11 1 10 12 180.000
11 1 10 13 179.974
11 1 10 14 0.026
10 1 11 2 0.026
10 1 11 3 179.974
7 3 5 6 0.026
7 3 5 9 179.974
7 3 5 15 179.974
11 3 5 6 179.974
11 3 5 9 0.026
11 3 5 15 0.026
5 3 7 8 0.026
5 3 7 18 179.974
5 3 7 19 179.974
11 3 7 8 179.974
11 3 7 18 0.026
11 3 7 19 0.026
5 3 11 1 179.974
5 3 11 2 0.026
7 3 11 1 0.026
7 3 11 2 179.974
8 4 6 5 0.026
8 4 6 16 179.974
8 4 6 17 179.974
22 4 6 5 179.974
22 4 6 16 0.026
22 4 6 17 0.026
6 4 8 7 0.026
6 4 8 20 179.974
6 4 8 21 179.974
22 4 8 7 179.974
22 4 8 20 0.026
22 4 8 21 0.026
3 5 6 4 0.026
3 5 6 16 179.974
3 5 6 17 179.974
9 5 6 4 179.974
9 5 6 16 0.026
9 5 6 17 0.026
15 5 6 4 180.000
15 5 6 16 180.000
15 5 6 17 180.000
3 5 9 23 179.974
3 5 9 24 0.026
3 5 9 25 0.026
6 5 9 23 0.026
6 5 9 24 179.974
6 5 9 25 179.974
15 5 9 23 179.974
15 5 9 24 0.026
15 5 9 25 0.026
3 7 8 4 0.026
3 7 8 20 179.974
3 7 8 21 179.974
18 7 8 4 179.974
18 7 8 20 0.026
18 7 8 21 0.026
19 7 8 4 179.974
19 7 8 20 0.026
19 7 8 21 0.026
1 10 12 32 180.000
1 10 12 33 180.000
1 10 12 34 180.000
13 10 12 32 179.974
13 10 12 33 180.000
13 10 12 34 0.026
14 10 12 32 0.026
14 10 12 33 180.000
14 10 12 34 179.974
1 10 13 29 179.974
1 10 13 30 180.000
1 10 13 31 0.026
12 10 13 29 0.026
12 10 13 30 180.000
12 10 13 31 179.974
14 10 13 29 180.000
14 10 13 30 180.000
14 10 13 31 180.000
1 10 14 26 0.026
1 10 14 27 180.000
1 10 14 28 179.974
12 10 14 26 179.974
12 10 14 27 180.000
12 10 14 28 0.026
13 10 14 26 180.000
13 10 14 27 180.000
13 10 14 28 180.000
CHIRAL ATOMS
C 5 is chiral: counterclockwise
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