|
2-(TERT-BUTOXYCARBONYLAMINO)PYRIDINE |
|
|
|
ID: API-9349 CAS:38427-94-0 Supplier:APIchem SMILES:O(C(C)(C)C)C(=O)Nc1ncccc1 ChemMol.com FORMULA: C10H14N2O2
MASS: 194.2304
EXACT MASS: 194.1055277
INTERATOMIC DISTANCES
O 1 O 2 N 3 N 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.7321 0.0000
N 3 1.7321 1.7320 0.0000
N 4 3.4642 3.0000 1.7321 0.0000
C 5 1.0000 2.0000 2.6458 4.3590 0.0000
C 6 2.0000 2.6458 3.6055 5.2915 1.0000 0.0000
C 7 1.4142 2.9093 3.1196 4.8440 1.0000 1.4142
C 8 1.4142 1.2394 2.5036 4.0665 1.0000 1.4142
C 9 1.0001 1.0000 1.0000 2.6458 1.7321 2.6458
C 10 2.6458 2.0000 1.0000 1.0001 3.4641 4.3589
C 11 3.0000 1.7320 1.7320 1.7321 3.6055 4.3589
C 12 4.0001 2.6458 2.6458 2.0000 4.5826 5.2915
C 13 4.5826 3.4641 3.0000 1.7320 5.2915 6.0828
C 14 4.3590 3.6055 2.6458 1.0000 5.1962 6.0828
H 15 2.0938 2.2884 3.5086 5.1222 1.1766 0.6200
H 16 2.6199 3.1408 4.2100 5.8809 1.6199 0.6200
H 17 1.9037 3.1762 3.6354 5.3674 1.1766 1.0697
H 18 1.9038 3.4981 3.5257 5.2189 1.6200 1.9038
H 19 1.0697 2.7583 2.6488 4.3461 1.1766 1.9038
H 20 1.0698 0.8248 1.8847 3.4584 1.1766 1.9038
H 21 1.9038 1.0063 2.6113 4.0017 1.6200 1.9038
H 22 1.9037 1.7777 3.1229 4.6777 1.1766 1.0698
H 23 2.0939 3.0874 3.8024 5.5256 1.1766 0.6200
H 24 1.8397 2.2901 0.6200 1.8397 2.8292 3.8242
H 25 2.7431 1.2347 1.8397 2.2901 3.2070 3.8787
H 26 4.3434 2.8292 3.1408 2.6200 4.8213 5.4429
H 27 5.1928 4.0130 3.6200 2.2900 5.8809 6.6486
H 28 4.8708 4.2100 3.1408 1.4157 5.7415 6.6486
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.0000 0.0000
C 9 2.3942 1.5060 0.0000
C 10 4.0576 3.0880 1.7320 0.0000
C 11 4.3813 2.9671 2.0000 1.0000 0.0000
C 12 5.3785 3.8823 3.0000 1.7321 1.0001 0.0000
C 13 5.9941 4.6981 3.6055 2.0000 1.7321 1.0000
C 14 5.7617 4.7754 3.4641 1.7321 2.0000 1.7320
H 15 1.9037 1.0697 2.5121 4.1517 4.0203 4.9081
H 16 1.9037 1.9037 3.2380 4.9339 4.8707 5.7745
H 17 0.6200 2.0938 2.8243 4.5352 4.7624 5.7474
H 18 0.6201 2.6200 2.9036 4.4985 4.9033 5.9033
H 19 0.6201 2.0938 2.0631 3.6233 4.0596 5.0589
H 20 2.0939 0.6201 0.8901 2.4900 2.4674 3.4258
H 21 2.6200 0.6201 1.6789 3.0021 2.6845 3.5215
H 22 2.0939 0.6200 2.1242 3.6932 3.5054 4.3791
H 23 1.0698 1.9037 2.9083 4.6402 4.7545 5.7167
H 24 3.1085 2.8890 1.4158 1.4158 2.2901 3.1408
H 25 4.0596 2.4675 1.7732 1.4158 0.6200 1.4158
H 26 5.6786 4.0303 3.3533 2.2901 1.4158 0.6200
H 27 6.6020 5.2519 4.2100 2.6200 2.2901 1.4157
H 28 6.2578 5.3636 4.0130 2.2901 2.6200 2.2900
C 13 C 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0000 0.0000
H 15 5.7523 5.8449 0.0000
H 16 6.6018 6.6486 0.8768 0.0000
H 17 6.4244 6.2578 1.6639 1.4142 0.0000
H 18 6.4691 6.1679 2.4531 2.2910 0.8769 0.0000
H 19 5.5993 5.2915 2.2910 2.4531 1.2400 0.8769
H 20 4.1828 4.1962 1.6640 2.4531 2.3532 2.6924
H 21 4.4047 4.6051 1.4142 2.2910 2.6923 3.2401
H 22 5.2361 5.3636 0.5374 1.4142 2.0000 2.6924
H 23 6.4560 6.3723 1.2399 0.8768 0.5374 1.4143
H 24 3.3533 2.8292 3.8211 4.4422 3.6785 3.4198
H 25 2.2901 2.6200 3.4939 4.3589 4.3813 4.6181
H 26 1.4158 2.2901 5.0048 5.8809 5.9972 6.2316
H 27 0.6200 1.4158 6.2950 7.1535 7.0225 7.0833
H 28 1.4158 0.6200 6.4317 7.2234 6.7745 6.6338
H 19 H 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
H 19 0.0000
H 20 2.0000 0.0000
H 21 2.6924 0.8769 0.0000
H 22 2.3532 1.2400 0.8768 0.0000
H 23 1.6640 2.2910 2.4531 1.6639 0.0000
H 24 2.5617 2.2904 3.0924 3.4950 3.9264 0.0000
H 25 3.8123 2.0350 2.1192 2.9671 4.3186 2.4522
H 26 5.4125 3.6457 3.5925 4.4680 5.9136 3.6739
H 27 6.2150 4.7562 4.9240 5.7716 7.0392 3.9665
H 28 5.7616 4.7753 5.2126 5.9583 6.9145 3.2380
H 25 H 26 H 27 H 28
--------------------------------------------
H 25 0.0000
H 26 1.6200 0.0000
H 27 2.8059 1.6199 0.0000
H 28 3.2400 2.8059 1.6200 0.0000
ATOMIC CHARGES
O 1 -0.4444214019
O 2 -0.2260574577
N 3 -0.2355330413
N 4 -0.2400418194
C 5 0.1067942358
C 6 -0.0253132539
C 7 -0.0253132539
C 8 -0.0253132539
C 9 0.4061381282
C 10 0.1273647436
C 11 -0.0214225042
C 12 -0.0570767714
C 13 -0.0434660858
C 14 0.0296938183
H 15 0.0267782879
H 16 0.0267782879
H 17 0.0267782879
H 18 0.0267782879
H 19 0.0267782879
H 20 0.0267782879
H 21 0.0267782879
H 22 0.0267782879
H 23 0.0267782879
H 24 0.1595966718
H 25 0.0651866097
H 26 0.0619092168
H 27 0.0632665873
H 28 0.0830042408
BOND ANGLES
9 1 5 C2 O3 C3 120.001
1 5 6 O3 C3 C3 179.974
1 5 7 O3 C3 C3 90.000
1 5 8 O3 C3 C3 90.000
5 1 9 C3 O3 C2 120.001
10 3 9 Car Nam C2 119.999
24 3 9 HC Nam C2 120.001
9 3 10 C2 Nam Car 119.999
3 10 11 Nam Car Car 120.001
24 3 10 HC Nam Car 120.001
3 10 11 Nam Car Car 120.001
9 3 24 C2 Nam HC 120.001
10 3 24 Car Nam HC 120.001
14 4 10 Car Nar Car 120.001
4 10 11 Nar Car Car 119.998
10 4 14 Car Nar Car 120.001
4 14 28 Nar Car HC 119.998
7 5 6 C3 C3 C3 90.000
5 6 15 C3 C3 HC 89.999
5 6 16 C3 C3 HC 179.974
5 6 23 C3 C3 HC 90.001
8 5 6 C3 C3 C3 90.000
5 6 15 C3 C3 HC 89.999
5 6 16 C3 C3 HC 179.974
5 6 23 C3 C3 HC 90.001
6 5 7 C3 C3 C3 90.000
5 7 17 C3 C3 HC 89.999
5 7 18 C3 C3 HC 179.974
5 7 19 C3 C3 HC 89.996
8 5 7 C3 C3 C3 179.974
5 7 17 C3 C3 HC 89.999
5 7 18 C3 C3 HC 179.974
5 7 19 C3 C3 HC 89.996
6 5 8 C3 C3 C3 90.000
5 8 20 C3 C3 HC 90.004
5 8 21 C3 C3 HC 179.974
5 8 22 C3 C3 HC 90.001
7 5 8 C3 C3 C3 179.974
5 8 20 C3 C3 HC 90.004
5 8 21 C3 C3 HC 179.974
5 8 22 C3 C3 HC 90.001
16 6 15 HC C3 HC 90.000
23 6 15 HC C3 HC 179.974
15 6 16 HC C3 HC 90.000
23 6 16 HC C3 HC 90.000
15 6 23 HC C3 HC 179.974
16 6 23 HC C3 HC 90.000
18 7 17 HC C3 HC 90.005
19 7 17 HC C3 HC 179.974
17 7 18 HC C3 HC 90.005
19 7 18 HC C3 HC 90.000
17 7 19 HC C3 HC 179.974
18 7 19 HC C3 HC 90.000
21 8 20 HC C3 HC 90.000
22 8 20 HC C3 HC 179.974
20 8 21 HC C3 HC 90.000
22 8 21 HC C3 HC 89.995
20 8 22 HC C3 HC 179.974
21 8 22 HC C3 HC 89.995
25 11 12 HC Car Car 120.000
11 12 13 Car Car Car 120.001
11 12 26 Car Car HC 119.998
12 11 25 Car Car HC 120.000
26 12 13 HC Car Car 120.001
12 13 14 Car Car Car 120.001
12 13 27 Car Car HC 119.998
13 12 26 Car Car HC 120.001
27 13 14 HC Car Car 120.002
13 14 28 Car Car HC 120.002
14 13 27 Car Car HC 120.002
TORSION ANGLES
9 1 5 6 0.026
9 1 5 7 179.974
9 1 5 8 0.026
5 1 9 2 0.026
5 1 9 3 179.974
10 3 9 1 179.974
10 3 9 2 0.026
24 3 9 1 0.026
24 3 9 2 179.974
9 3 10 4 179.974
9 3 10 11 0.026
24 3 10 4 0.026
24 3 10 11 179.974
14 4 10 3 179.974
14 4 10 11 0.026
10 4 14 13 0.026
10 4 14 28 179.974
1 5 6 15 0.026
1 5 6 16 0.026
1 5 6 23 179.974
7 5 6 15 179.974
7 5 6 16 179.974
7 5 6 23 0.026
8 5 6 15 0.026
8 5 6 16 0.026
8 5 6 23 179.974
1 5 7 17 179.974
1 5 7 18 0.026
1 5 7 19 0.026
6 5 7 17 0.026
6 5 7 18 179.974
6 5 7 19 179.974
8 5 7 17 180.000
8 5 7 18 180.000
8 5 7 19 180.000
1 5 8 20 0.026
1 5 8 21 179.974
1 5 8 22 179.974
6 5 8 20 179.974
6 5 8 21 0.026
6 5 8 22 0.026
7 5 8 20 180.000
7 5 8 21 180.000
7 5 8 22 180.000
3 10 11 12 179.974
3 10 11 25 0.026
4 10 11 12 0.026
4 10 11 25 179.974
10 11 12 13 0.026
10 11 12 26 179.974
25 11 12 13 179.974
25 11 12 26 0.026
11 12 13 14 0.026
11 12 13 27 179.974
26 12 13 14 179.974
26 12 13 27 0.026
12 13 14 4 0.026
12 13 14 28 179.974
27 13 14 4 179.974
27 13 14 28 0.026
|