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(S)-3-(3-Methylbutanoyl)-4-benzyloxazolidin-2-one |
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ID: API-28766 CAS:104266-90-2 Supplier:APIchem SMILES:N1(C(=O)CC(C)C)C(=O)OC[C@@H]1Cc1ccccc1 ChemMol.com FORMULA: C15H19NO3
MASS: 261.3163
EXACT MASS: 261.1364935
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 O 5 C 6
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N 1 0.0000
C 2 1.2507 0.0000
C 3 1.2484 2.2259 0.0000
C 4 1.2497 2.2281 2.0218 0.0000
O 5 2.0240 3.2365 1.2528 2.0237 0.0000
C 6 2.0226 3.2348 2.0256 1.2478 1.2543 0.0000
C 7 2.1708 1.2543 2.6138 3.3513 3.8325 4.1709
O 8 2.1654 1.2500 3.3442 2.6112 4.1666 3.8250
O 9 2.2278 2.7190 1.2509 3.2350 2.2296 3.2385
C 10 2.2281 2.7194 3.2351 1.2519 3.2378 2.2267
C 11 3.3488 3.9678 4.1678 2.1686 3.8304 2.6104
C 12 3.3054 2.1625 3.8568 4.3891 5.0689 5.3278
C 13 3.7435 4.6469 4.2250 2.4982 3.5280 2.2921
C 14 4.3888 4.7779 5.3265 3.3049 5.0675 3.8539
C 15 3.7484 2.4978 4.5940 4.5954 5.7078 5.7055
C 16 4.3333 3.3096 4.6320 5.4985 5.8830 6.3262
C 17 5.4934 5.9860 6.3200 4.3281 5.8775 4.6250
C 18 4.9921 5.8812 5.4234 3.7474 4.6155 3.4327
C 19 5.7451 6.4592 6.3602 4.5046 5.6866 4.4545
C 7 O 8 O 9 C 10 C 11 C 12
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C 7 0.0000
O 8 2.1676 0.0000
O 9 2.4904 3.9643 0.0000
C 10 3.9692 2.4873 4.4017 0.0000
C 11 5.2134 3.6832 5.3985 1.2531 0.0000
C 12 1.2435 2.4978 3.6462 4.7762 6.0261 0.0000
C 13 5.8305 4.6379 5.4718 2.1640 1.2478 6.7945
C 14 6.0289 4.1964 6.5317 2.1624 1.2438 6.6721
C 15 2.1613 2.1625 4.6495 4.6480 5.8427 1.2500
C 16 2.1625 3.7521 4.0997 5.9896 7.2425 1.2543
C 17 7.2401 5.4447 7.5558 3.3050 2.1596 7.9156
C 18 7.0751 5.7911 6.6602 3.3048 2.1599 8.0185
C 19 7.6995 6.1341 7.6107 3.7488 2.4957 8.5185
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.1597 0.0000
C 15 6.7883 6.2688 0.0000
C 16 7.9542 7.9208 2.1676 0.0000
C 17 2.4966 1.2491 7.5146 9.1622 0.0000
C 18 1.2491 2.4932 7.9526 9.1906 2.1597 0.0000
C 19 2.1624 2.1640 8.2747 9.7379 1.2509 1.2447
C 19
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C 19 0.0000
ATOMIC CHARGES
N 1 -0.1933688100
C 2 0.2339048483
C 3 0.4108223762
C 4 0.1336703395
O 5 -0.4324252217
C 6 0.2305921246
C 7 0.0857728358
O 8 -0.2743739130
O 9 -0.2257619134
C 10 0.0505324718
C 11 -0.0203845812
C 12 0.0090975429
C 13 -0.0042101134
C 14 -0.0042101134
C 15 0.0005029011
C 16 0.0005029011
C 17 -0.0003218285
C 18 -0.0003218285
C 19 -0.0000200181
BOND ANGLES
10 4 1 C3 C3 Nam 125.906
5 6 4 O3 C3 C3 107.956
6 4 1 C3 C3 Nam 108.159
6 4 10 C3 C3 C3 125.935
1 4 10 Nam C3 C3 125.906
18 19 17 Car Car Car 119.854
19 17 14 Car Car Car 119.899
4 6 5 C3 C3 O3 107.956
6 5 3 C3 O3 C2 107.792
17 19 18 Car Car Car 119.854
19 18 13 Car Car Car 120.247
TORSION ANGLES
7 2 1 3 0.026
7 2 1 4 179.974
8 2 1 3 179.974
8 2 1 4 0.026
5 3 1 2 179.974
5 3 1 4 0.026
9 3 1 2 0.026
9 3 1 4 179.974
6 4 1 2 179.974
6 4 1 3 0.026
10 4 1 2 0.026
10 4 1 3 179.974
6 5 3 1 0.026
6 5 3 9 179.974
5 6 4 1 0.026
5 6 4 10 179.974
12 7 2 1 179.974
12 7 2 8 0.026
1 4 10 11 179.974
6 4 10 11 0.026
13 11 10 4 0.026
14 11 10 4 179.974
15 12 7 2 0.026
16 12 7 2 179.974
18 13 11 10 179.974
18 13 11 14 0.026
17 14 11 10 179.974
17 14 11 13 0.026
19 17 14 11 0.026
19 18 13 11 0.026
18 19 17 14 0.026
4 6 5 3 0.026
17 19 18 13 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 4 is chiral: counterclockwise
C 12 is chiral: counterclockwise
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