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4-(2-tert-Butoxycarbonylamino-1-hydroxy-ethyl)-benzoic acid methyl ester |
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ID: B204076 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(ccc(c1)C(CNC(=O)OC(C)(C)C)O)C(=O)OC FORMULA: C15H21NO5
MASS: 295.3309
EXACT MASS: 295.1419728
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.5220 0.0000
C 3 0.9042 0.5221 0.0000
C 4 1.0441 0.9042 0.5221 0.0000
C 5 0.9042 1.0441 0.9042 0.5220 0.0000
C 6 0.5220 0.9041 1.0441 0.9041 0.5220 0.0000
C 7 1.3794 1.5643 1.3795 0.9026 0.5202 0.9026
C 8 1.8053 1.8793 1.5635 1.0414 0.9011 1.3781
N 9 2.2707 2.3875 2.0837 1.5616 1.3764 1.8037
O 10 1.5634 1.8792 1.8053 1.3781 0.9011 1.0414
O 11 1.7991 2.0027 1.7996 1.3010 0.9586 1.3004
C 12 1.4442 1.7809 1.7389 1.3379 0.8391 0.9230
C 13 1.9943 2.3672 2.3358 1.9187 1.4335 1.4842
C 14 0.9536 1.2060 1.1431 0.7833 0.2615 0.4650
C 15 1.2844 1.7457 1.8773 1.6132 1.0975 0.8533
C 16 2.3826 2.6005 2.3830 1.8731 1.5565 1.8727
O 17 2.6394 2.9456 2.8115 2.3285 1.9266 2.1175
C 18 0.9076 0.5247 0.9054 1.3830 1.5688 1.3844
O 19 1.4563 1.1226 1.4549 1.9580 2.1667 1.9590
O 20 1.0871 0.5669 0.4914 1.0111 1.3721 1.4009
C 21 0.9784 0.6395 0.1302 0.4165 0.8496 1.0554
C 7 C 8 N 9 O 10 O 11 C 12
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C 7 0.0000
C 8 0.5203 0.0000
N 9 0.9011 0.5202 0.0000
O 10 0.5203 0.9011 1.0405 0.0000
O 11 0.4384 0.4854 0.5664 0.4837 0.0000
C 12 0.5371 0.9767 1.1620 0.1386 0.5979 0.0000
C 13 1.0491 1.3290 1.2743 0.5408 0.8456 0.5980
C 14 0.4376 0.9258 1.3387 0.6790 0.8456 0.5979
C 15 1.0487 1.5452 1.7592 0.7207 1.1958 0.5979
C 16 1.0363 0.8978 0.5189 0.8970 0.5979 1.0356
O 17 1.4325 1.4476 1.1169 1.0773 1.0356 1.1959
C 18 2.0890 2.3916 2.9042 2.3924 2.5274 2.2885
O 19 2.6869 2.9809 3.4961 2.9816 3.1253 2.8739
O 20 1.8640 2.0514 2.5713 2.2683 2.2885 2.1912
C 21 1.3006 1.4540 1.9737 1.7468 1.7117 1.6887
C 13 C 14 C 15 C 16 O 17 C 18
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C 13 0.0000
C 14 1.1959 0.0000
C 15 0.8455 0.8456 0.0000
C 16 0.9005 1.4315 1.5819 0.0000
O 17 0.7410 1.7396 1.5819 0.5980 0.0000
C 18 2.8660 1.7249 2.1913 3.1253 3.4637 0.0000
O 19 3.4431 2.3191 2.7325 3.7231 4.0557 0.5979
O 20 2.7890 1.5936 2.2541 2.8739 3.2934 0.5979
C 21 2.2825 1.0997 1.8679 2.2885 2.7325 1.0356
O 19 O 20 C 21
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O 19 0.0000
O 20 1.0356 0.0000
C 21 1.5819 0.5979 0.0000
ATOMIC CHARGES
C 1 0.0061938604
C 2 0.0756307300
C 3 0.0061938604
C 4 -0.0015723065
C 5 0.0094708194
C 6 -0.0015723065
C 7 0.1959229861
C 8 0.1559682014
N 9 -0.1656435877
O 10 -0.2163738525
O 11 -0.4407964037
C 12 0.1378771195
C 13 0.0437421792
C 14 0.0437421792
C 15 0.0437421792
C 16 0.4209883097
O 17 -0.2245659126
C 18 0.3413211976
O 19 -0.2448926038
O 20 -0.4413272146
C 21 0.2559505657
BOND ANGLES
8 7 10 C3 C3 O3 119.995
3 2 18 Car Car C2 119.748
2 18 19 Car C2 O2 179.751
2 18 20 Car C2 O3 60.240
18 2 3 C2 Car Car 119.748
2 3 4 Car Car Car 119.985
16 11 12 C2 O3 C3 120.009
11 12 13 O3 C3 C3 90.005
11 12 14 O3 C3 C3 90.008
11 12 15 O3 C3 C3 179.974
14 12 13 C3 C3 C3 179.974
15 12 13 C3 C3 C3 89.987
13 12 14 C3 C3 C3 179.974
15 12 14 C3 C3 C3 90.000
13 12 15 C3 C3 C3 89.987
14 12 15 C3 C3 C3 90.000
12 11 16 C3 O3 C2 120.009
11 16 17 O3 C2 O2 119.996
7 5 6 C3 Car Car 120.002
5 6 1 Car Car Car 120.004
6 5 7 Car Car C3 120.002
5 7 10 Car C3 O3 120.000
5 7 8 Car C3 C3 120.005
10 7 8 O3 C3 C3 119.995
7 8 9 C3 C3 Nam 120.005
20 18 19 O3 C2 O2 120.009
19 18 20 O2 C2 O3 120.009
18 20 21 C2 O3 C3 120.009
TORSION ANGLES
7 8 9 16 0.026
8 9 16 17 179.974
8 9 16 11 0.026
1 2 18 19 0.026
1 2 18 20 179.974
3 2 18 19 179.974
3 2 18 20 0.026
6 1 2 18 179.974
6 1 2 3 0.026
18 2 3 4 179.974
1 2 3 4 0.026
2 3 4 5 0.026
3 4 5 6 0.026
3 4 5 7 179.974
16 11 12 13 0.026
16 11 12 14 179.974
16 11 12 15 0.026
12 11 16 9 179.974
12 11 16 17 0.026
4 5 6 1 0.026
7 5 6 1 179.974
5 6 1 2 0.026
4 5 7 10 179.974
4 5 7 8 0.026
6 5 7 10 0.026
6 5 7 8 179.974
10 7 8 9 0.026
5 7 8 9 179.974
2 18 20 21 0.026
19 18 20 21 179.974
CHIRAL ATOMS
C 7 is chiral: counterclockwise
C 12 is chiral: counterclockwise
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