|
1-Cbz-2-Piperidinecarboxaldehyde |
|
|
|
ID: API-28884 CAS:105706-76-1 Supplier:APIchem SMILES:O(C(=O)N1C(CCCC1)C=O)Cc1ccccc1 ChemMol.com FORMULA: C14H17NO3
MASS: 247.2897
EXACT MASS: 247.1208434
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 4.0000 0.0000
O 3 1.7321 2.6457 0.0000
N 4 1.7320 2.6458 1.7321 0.0000
C 5 2.6458 1.7320 2.0000 1.0001 0.0000
C 6 3.4641 2.0000 3.0000 1.7321 1.0000 0.0000
C 7 3.6055 3.0000 3.6056 2.0000 1.7321 1.0001
C 8 3.0000 3.6055 3.4641 1.7320 2.0000 1.7321
C 9 2.0000 3.4641 2.6458 1.0000 1.7321 2.0000
C 10 3.0000 1.0000 1.7320 1.7321 1.0000 1.7320
C 11 1.0000 3.0000 1.0001 1.0000 1.7321 2.6458
C 12 1.0000 4.5826 2.0000 2.6457 3.4641 4.3589
C 13 1.7320 5.5677 3.0000 3.4641 4.3589 5.1962
C 14 2.6457 6.2450 3.6056 4.3589 5.1962 6.0828
C 15 2.0000 6.0000 3.6056 3.6056 4.5827 5.2916
C 16 3.4641 7.2111 4.5827 5.1962 6.0828 6.9283
C 17 3.0000 7.0000 4.5826 4.5826 5.5678 6.2450
C 18 3.6056 7.5499 5.0001 5.2915 6.2450 7.0000
H 19 2.2146 1.8396 1.3800 0.8744 0.6200 1.6200
H 20 4.0761 2.1943 3.5889 2.3451 1.5967 0.6200
H 21 3.7220 1.4332 2.9560 2.0295 1.0812 0.6199
H 22 4.0024 3.5889 4.1713 2.5069 2.3452 1.5968
H 23 4.1713 2.9562 4.0024 2.5069 2.0296 1.0813
H 24 2.9561 4.1713 3.7220 2.0295 2.5069 2.3452
H 25 3.5889 4.0024 4.0761 2.3451 2.5069 2.0296
H 26 1.4332 3.7221 2.4060 1.0813 2.0296 2.5069
H 27 2.1944 4.0761 3.1513 1.5968 2.3452 2.5069
H 28 2.7431 1.4158 1.2346 1.8397 1.4158 2.2901
H 29 1.0812 4.0630 1.4332 2.4059 3.1021 4.0506
H 30 1.5967 4.8384 2.1943 3.1512 3.8917 4.8281
H 31 2.8292 6.1257 3.4849 4.4726 5.2330 6.1648
H 32 1.7733 5.7153 3.4850 3.2069 4.2030 4.8399
H 33 4.0131 7.6541 5.0105 5.7415 6.6019 7.4716
H 34 3.3533 7.3297 5.0105 4.8212 5.8193 6.4222
H 35 4.2100 8.1660 5.6200 5.8808 6.8429 7.5792
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0000 0.0000
C 9 1.7320 1.0000 0.0000
C 10 2.6458 3.0000 2.6458 0.0000
C 11 3.0000 2.6457 1.7320 2.0000 0.0000
C 12 4.5826 4.0000 3.0000 3.6056 1.7320 0.0000
C 13 5.2915 4.5826 3.6055 4.5826 2.6457 1.0000
C 14 6.2450 5.5678 4.5826 5.2915 3.4641 1.7320
C 15 5.1962 4.3589 3.4641 5.0001 3.0000 1.7321
C 16 7.0000 6.2450 5.2915 6.2450 4.3589 2.6458
C 17 6.0828 5.1962 4.3589 6.0000 4.0000 2.6458
C 18 6.9282 6.0828 5.1962 6.5575 4.5826 3.0000
H 19 2.2901 2.3716 1.8397 0.8743 1.2347 2.9436
H 20 1.0813 2.0295 2.5068 2.1829 3.2657 4.9779
H 21 1.5968 2.3451 2.5068 1.4155 2.8113 4.5429
H 22 0.6200 1.0813 2.0296 3.2657 3.4978 4.9969
H 23 0.6200 1.5967 2.3451 2.8114 3.4978 5.1332
H 24 1.5968 0.6200 1.0812 3.4977 2.8113 3.9399
H 25 1.0813 0.6200 1.5967 3.4978 3.2657 4.5875
H 26 2.3451 1.5967 0.6200 2.8114 1.4156 2.4267
H 27 2.0295 1.0812 0.6200 3.2657 2.1829 3.1671
H 28 3.1408 3.3533 2.8292 0.6200 1.7733 3.2069
H 29 4.3997 3.9399 2.9561 3.1102 1.4155 0.6200
H 30 5.1245 4.5875 3.5889 3.8981 2.1828 0.6200
H 31 6.4222 5.8193 4.8212 5.2100 3.5191 1.8397
H 32 4.6695 3.7980 2.9436 4.7207 2.7431 1.8397
H 33 7.5792 6.8428 5.8809 6.7056 4.8708 3.1408
H 34 6.1647 5.2330 4.4726 6.3328 4.3433 3.1408
H 35 7.4716 6.6018 5.7415 7.1725 5.1927 3.6200
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0000 0.0000
C 15 1.0001 1.7321 0.0000
C 16 1.7321 1.0001 2.0000 0.0000
C 17 1.7321 2.0000 1.0000 1.7320 0.0000
C 18 2.0000 1.7321 1.7320 1.0000 1.0000 0.0000
H 19 3.8787 4.6695 4.2030 5.5844 5.2005 5.8142
H 20 5.8077 6.7003 5.8749 7.5396 6.8165 7.5914
H 21 5.4394 6.2747 5.6350 7.1640 6.6108 7.3135
H 22 5.6351 6.6109 5.4396 7.3136 6.2748 7.1640
H 23 5.8749 6.8165 5.8078 7.5915 6.7004 7.5396
H 24 4.3997 5.3983 4.0506 5.9981 4.8210 5.7469
H 25 5.1245 6.1176 4.8281 6.7558 5.6148 6.5338
H 26 2.9898 3.9716 2.8556 4.6716 3.7688 4.5868
H 27 3.6167 4.6148 3.3039 5.2294 4.1189 5.0181
H 28 4.2029 4.8399 4.7207 5.8142 5.7153 6.1988
H 29 1.5968 2.1829 2.3452 3.1513 3.2657 3.5889
H 30 1.0813 1.4156 2.0296 2.4060 2.8114 2.9562
H 31 1.4158 0.6200 2.2901 1.4158 2.6200 2.2901
H 32 1.4158 2.2901 0.6200 2.6200 1.4158 2.2901
H 33 2.2901 1.4158 2.6200 0.6200 2.2901 1.4158
H 34 2.2901 2.6200 1.4157 2.2900 0.6200 1.4158
H 35 2.6200 2.2901 2.2900 1.4157 1.4158 0.6200
H 19 H 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
H 19 0.0000
H 20 2.2128 0.0000
H 21 1.6309 0.7971 0.0000
H 22 2.8867 1.5278 2.1652 0.0000
H 23 2.6368 0.7848 1.5279 0.7970 0.0000
H 24 2.7884 2.6463 2.9532 1.5279 2.1652 0.0000
H 25 2.9379 2.1562 2.6463 0.7848 1.5278 0.7971
H 26 1.9446 3.0557 2.9499 2.6464 2.9532 1.5278
H 27 2.4531 2.9499 3.0556 2.1562 2.6463 0.7846
H 28 1.0000 2.7806 2.0285 3.7575 3.3701 3.7875
H 29 2.5340 4.6694 4.1621 4.8694 4.9110 3.9767
H 30 3.3298 5.4479 4.9562 5.5635 5.6564 4.5499
H 31 4.6695 6.7847 6.2972 6.8316 6.9696 5.7092
H 32 3.8857 5.4052 5.2260 4.8790 5.2864 3.4591
H 33 6.0828 8.0865 7.6820 7.9071 8.1648 6.6082
H 34 5.5040 6.9696 6.8315 6.2972 6.7847 4.7998
H 35 6.4222 8.1647 7.9070 7.6821 8.0865 6.2361
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 2.1652 0.0000
H 27 1.5278 0.7971 0.0000
H 28 3.8989 2.8611 3.4355 0.0000
H 29 4.5499 2.4518 3.2390 2.6629 0.0000
H 30 5.1826 3.0298 3.7809 3.4289 0.7971 0.0000
H 31 6.3937 4.2290 4.9258 4.7101 2.1356 1.3414
H 32 4.2441 2.3539 2.7288 4.5098 2.3981 2.2861
H 33 7.3612 5.2617 5.8365 6.2450 3.5956 2.8162
H 34 5.5965 3.9169 4.1530 6.0954 3.7574 3.3700
H 35 7.0291 5.1395 5.5278 6.8180 4.2080 3.5651
H 31 H 32 H 33 H 34 H 35
-------------------------------------------------------
H 31 0.0000
H 32 2.8059 0.0000
H 33 1.6200 3.2400 0.0000
H 34 3.2400 1.6199 2.8059 0.0000
H 35 2.8059 2.8059 1.6199 1.6200 0.0000
ATOMIC CHARGES
O 1 -0.4454831250
O 2 -0.2990581231
O 3 -0.2262268605
N 4 -0.2578291493
C 5 0.0843278753
C 6 -0.0275049221
C 7 -0.0495604043
C 8 -0.0369518820
C 9 0.0185168642
C 10 0.1407107550
C 11 0.4037481215
C 12 0.1191166689
C 13 -0.0102518867
C 14 -0.0553572463
C 15 -0.0553572463
C 16 -0.0613951753
C 17 -0.0613951753
C 18 -0.0617390150
H 19 0.0577509602
H 20 0.0287216822
H 21 0.0287216822
H 22 0.0266452133
H 23 0.0266452133
H 24 0.0280375964
H 25 0.0280375964
H 26 0.0465670650
H 27 0.0465670650
H 28 0.1045979632
H 29 0.0749160795
H 30 0.0749160795
H 31 0.0621359049
H 32 0.0621359049
H 33 0.0617677771
H 34 0.0617677771
H 35 0.0617583660
BOND ANGLES
12 1 11 C3 O3 C2 120.001
11 1 12 C2 O3 C3 120.001
1 12 13 O3 C3 Car 120.001
1 12 29 O3 C3 HC 79.997
1 12 30 O3 C3 HC 159.996
9 4 5 C3 Nam C3 120.001
4 5 6 Nam C3 C3 119.998
4 5 10 Nam C3 C2 120.001
4 5 19 Nam C3 HC 60.002
11 4 5 C2 Nam C3 119.998
4 5 6 Nam C3 C3 119.998
4 5 10 Nam C3 C2 120.001
4 5 19 Nam C3 HC 60.002
5 4 9 C3 Nam C3 120.001
4 9 26 Nam C3 HC 80.004
4 9 27 Nam C3 HC 160.002
11 4 9 C2 Nam C3 120.001
4 9 26 Nam C3 HC 80.004
4 9 27 Nam C3 HC 160.002
5 4 11 C3 Nam C2 119.998
9 4 11 C3 Nam C2 120.001
10 5 6 C2 C3 C3 120.001
5 6 7 C3 C3 C3 119.998
5 6 20 C3 C3 HC 160.004
5 6 21 C3 C3 HC 79.995
19 5 6 HC C3 C3 179.974
5 6 7 C3 C3 C3 119.998
5 6 20 C3 C3 HC 160.004
5 6 21 C3 C3 HC 79.995
6 5 10 C3 C3 C2 120.001
5 10 28 C3 C2 HC 120.001
19 5 10 HC C3 C2 59.999
5 10 28 C3 C2 HC 120.001
6 5 19 C3 C3 HC 179.974
10 5 19 C2 C3 HC 59.999
20 6 7 HC C3 C3 79.998
6 7 8 C3 C3 C3 120.001
6 7 22 C3 C3 HC 159.993
6 7 23 C3 C3 HC 80.003
21 6 7 HC C3 C3 160.007
6 7 8 C3 C3 C3 120.001
6 7 22 C3 C3 HC 159.993
6 7 23 C3 C3 HC 80.003
7 6 20 C3 C3 HC 79.998
21 6 20 HC C3 HC 80.009
7 6 21 C3 C3 HC 160.007
20 6 21 HC C3 HC 80.009
22 7 8 HC C3 C3 80.006
7 8 9 C3 C3 C3 120.001
7 8 24 C3 C3 HC 160.002
7 8 25 C3 C3 HC 80.004
23 7 8 HC C3 C3 159.996
7 8 9 C3 C3 C3 120.001
7 8 24 C3 C3 HC 160.002
7 8 25 C3 C3 HC 80.004
8 7 22 C3 C3 HC 80.006
23 7 22 HC C3 HC 79.990
8 7 23 C3 C3 HC 159.996
22 7 23 HC C3 HC 79.990
24 8 9 HC C3 C3 79.997
8 9 26 C3 C3 HC 159.996
8 9 27 C3 C3 HC 79.997
25 8 9 HC C3 C3 159.996
8 9 26 C3 C3 HC 159.996
8 9 27 C3 C3 HC 79.997
9 8 24 C3 C3 HC 79.997
25 8 24 HC C3 HC 79.999
9 8 25 C3 C3 HC 159.996
24 8 25 HC C3 HC 79.999
27 9 26 HC C3 HC 79.999
26 9 27 HC C3 HC 79.999
29 12 13 HC C3 Car 160.002
12 13 14 C3 Car Car 120.001
12 13 15 C3 Car Car 120.001
30 12 13 HC C3 Car 80.004
12 13 14 C3 Car Car 120.001
12 13 15 C3 Car Car 120.001
13 12 29 Car C3 HC 160.002
30 12 29 HC C3 HC 79.999
13 12 30 Car C3 HC 80.004
29 12 30 HC C3 HC 79.999
15 13 14 Car Car Car 119.998
13 14 16 Car Car Car 119.998
13 14 31 Car Car HC 120.002
14 13 15 Car Car Car 119.998
13 15 17 Car Car Car 120.001
13 15 32 Car Car HC 119.998
31 14 16 HC Car Car 120.000
14 16 18 Car Car Car 120.001
14 16 33 Car Car HC 119.998
16 14 31 Car Car HC 120.000
32 15 17 HC Car Car 120.001
15 17 18 Car Car Car 120.001
15 17 34 Car Car HC 119.998
17 15 32 Car Car HC 120.001
33 16 18 HC Car Car 120.001
16 18 35 Car Car HC 119.998
18 16 33 Car Car HC 120.001
34 17 18 HC Car Car 120.002
17 18 35 Car Car HC 120.002
18 17 34 Car Car HC 120.002
TORSION ANGLES
12 1 11 3 0.026
12 1 11 4 179.974
11 1 12 13 179.974
11 1 12 29 0.026
11 1 12 30 0.026
9 4 5 6 0.026
9 4 5 10 179.974
9 4 5 19 179.974
11 4 5 6 179.974
11 4 5 10 0.026
11 4 5 19 0.026
5 4 9 8 0.026
5 4 9 26 179.974
5 4 9 27 179.974
11 4 9 8 179.974
11 4 9 26 0.026
11 4 9 27 0.026
5 4 11 1 179.974
5 4 11 3 0.026
9 4 11 1 0.026
9 4 11 3 179.974
4 5 6 7 0.026
4 5 6 20 179.974
4 5 6 21 179.974
10 5 6 7 179.974
10 5 6 20 0.026
10 5 6 21 0.026
19 5 6 7 180.000
19 5 6 20 180.000
19 5 6 21 180.000
4 5 10 2 179.974
4 5 10 28 0.026
6 5 10 2 0.026
6 5 10 28 179.974
19 5 10 2 179.974
19 5 10 28 0.026
5 6 7 8 0.026
5 6 7 22 179.974
5 6 7 23 179.974
20 6 7 8 179.974
20 6 7 22 0.026
20 6 7 23 0.026
21 6 7 8 179.974
21 6 7 22 0.026
21 6 7 23 0.026
6 7 8 9 0.026
6 7 8 24 179.974
6 7 8 25 179.974
22 7 8 9 179.974
22 7 8 24 0.026
22 7 8 25 0.026
23 7 8 9 179.974
23 7 8 24 0.026
23 7 8 25 0.026
7 8 9 4 0.026
7 8 9 26 179.974
7 8 9 27 179.974
24 8 9 4 179.974
24 8 9 26 0.026
24 8 9 27 0.026
25 8 9 4 179.974
25 8 9 26 0.026
25 8 9 27 0.026
1 12 13 14 179.974
1 12 13 15 0.026
29 12 13 14 0.026
29 12 13 15 179.974
30 12 13 14 0.026
30 12 13 15 179.974
12 13 14 16 179.974
12 13 14 31 0.026
15 13 14 16 0.026
15 13 14 31 179.974
12 13 15 17 179.974
12 13 15 32 0.026
14 13 15 17 0.026
14 13 15 32 179.974
13 14 16 18 0.026
13 14 16 33 179.974
31 14 16 18 179.974
31 14 16 33 0.026
13 15 17 18 0.026
13 15 17 34 179.974
32 15 17 18 179.974
32 15 17 34 0.026
14 16 18 17 0.026
14 16 18 35 179.974
33 16 18 17 179.974
33 16 18 35 0.026
15 17 18 16 0.026
15 17 18 35 179.974
34 17 18 16 179.974
34 17 18 35 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
|