3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-1.3880 -4.0216 -0.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2570 -0.5364 -0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3490 -0.7662 -1.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7527 -1.3372 0.4438 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1248 -1.7769 0.2969 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0635 -0.9301 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 -3.2579 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 0.4332 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4294 0.5950 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 1.4967 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0140 -0.8708 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6919 1.8541 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7838 2.7558 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 -0.0324 -1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8690 2.9347 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4777 0.2839 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4616 -0.6948 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 1.5533 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6772 -0.4005 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9096 1.8475 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9013 0.8706 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4053 -1.6729 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 -0.8196 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0230 -1.4495 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2673 -3.6142 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9390 -3.4337 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -1.3754 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0744 -0.2407 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6744 1.3687 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5364 1.9931 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 3.5970 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 0.8696 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 -0.7815 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4895 -4.9531 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0731 3.9150 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 -1.6889 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9276 2.3211 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4492 -1.1613 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0839 2.8371 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8477 1.0997 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 34 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 13 2 0 0 0 0
10 29 1 0 0 0 0
12 15 2 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
benzyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
4.2 InChI
InChI=1S/C17H19NO3/c19-12-16(11-14-7-3-1-4-8-14)18-17(20)21-13-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,18,20)/t16-/m1/s1
4.3 InChIKey
WPOFMMJJCPZPAO-MRXNPFEDSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(CO)NC(=O)OCC2=CC=CC=C2
4.5 Isomeric SMILES
C1=CC=C(C=C1)C[C@H](CO)NC(=O)OCC2=CC=CC=C2
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)
