3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-0.3633 5.0370 -0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 -0.6958 -1.5808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7866 2.2522 -0.4259 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9247 -0.3915 0.3434 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3011 3.6038 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 2.2233 -1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 4.4853 -1.0028 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7259 3.5575 -2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 1.2194 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 -0.1831 -0.3435 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1748 -1.2669 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2773 -0.6391 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5448 -0.8327 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 -0.3278 1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0777 -1.0348 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1547 -2.4625 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1759 0.5112 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 -1.8056 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9920 -2.0324 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0691 -3.4601 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9876 -3.2451 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8714 0.6128 2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5139 -1.3137 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0254 1.5691 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 -3.1436 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4473 1.8386 2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4298 -2.2034 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 2.7948 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3675 -4.0332 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3125 2.9294 1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3566 -3.5632 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3237 3.7068 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2942 3.8470 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7617 1.4120 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3215 2.1798 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8994 5.3101 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3535 3.4662 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8835 3.9305 -3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9983 1.3902 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6840 1.3497 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 -0.2785 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8115 5.6043 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2392 -1.3004 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8861 0.1507 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9390 -1.3498 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1442 0.2418 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1258 -0.1227 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4414 -2.6403 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7060 -1.8673 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 -4.4047 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6990 -4.0223 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9816 -0.2321 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5905 -0.2691 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5057 1.4940 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6825 -3.5192 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0015 1.9433 3.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1970 -1.8387 -2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5036 3.6430 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3097 -5.0921 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7624 3.8833 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0689 -4.2561 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 42 1 0 0 0 0
2 12 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 36 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 41 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 19 1 0 0 0 0
15 47 1 0 0 0 0
16 20 2 0 0 0 0
16 48 1 0 0 0 0
17 22 2 0 0 0 0
17 24 1 0 0 0 0
18 23 2 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
23 27 1 0 0 0 0
23 53 1 0 0 0 0
24 28 2 0 0 0 0
24 54 1 0 0 0 0
25 29 2 0 0 0 0
25 55 1 0 0 0 0
26 30 2 0 0 0 0
26 56 1 0 0 0 0
27 31 2 0 0 0 0
27 57 1 0 0 0 0
28 30 1 0 0 0 0
28 58 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide
4.2 InChI
InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1
4.3 InChIKey
JHLHNYVMZCADTC-LOSJGSFVSA-N
4.4 Canonical SMILES
CN(C(CN1CCC(C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4
4.5 Isomeric SMILES
CN([C@H](CN1CC[C@@H](C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
