5184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 6 7 12 14 14 16 40 8 9 13 7 8 23 9 24 10 25 11 26 12 27 28 12 29 30 31 32 33 34 15 16 17 35 36 37 18 19 20 38 21 39 22 41 22 42 43 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 1 7 8 23 3 1 7 1 6 9 24 3 1 8 5 6 10 25 3 1 9 5 7 11 26 3 1 15 14 16 17 35 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 2 7.3728 7.821 10.2705 3.8802 2.6433 2.9853 4.6168 4.358 6.0485 5.6297 6.4068 3.3802 8.0799 9.0458 9.3046 9.7529 9.4941 10.7188 10.2012 11.4259 11.1671 2.2994 3.0573 4.9315 4.8603 6.6563 6.0294 5.2451 6.0706 6.8217 3.9171 3.0702 2.8433 8.6074 8.687 9.2506 8.8952 10.8793 10.431 10.0407 12.0248 11.6055 -0.9261 -0.9317 0.7413 -1.7081 1.441 -0.1599 -1.0996 0.4584 -0.5075 0.2607 -1.3022 -0.6729 2.307 -0.2246 -0.4834 -1.4493 0.2237 1.1896 -0.0351 1.8967 0.672 1.6379 0.356 -1.7154 0.9926 -0.1441 0.383 0.8804 -1.7885 -1.738 -0.2121 2.617 2.844 1.997 -0.9218 -1.5034 -2.067 1.3501 -0.634 -2.307 2.4956 0.5115 2.0763 3 3 3 3 3 8 8 8 8 8 8 6 7 8 9 15 17 17 18 19 20 21 1 1 10 11 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 418 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000000000000000000000012000001600000003C5880000600000000010000001E00000800000D3CE19806320883000600880220D208000200002000000888010800880A303680951087600027E001988807D8E8EC8E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenyl-propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-2-phenylpropanoic acid (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9-methyl-3-oxa-9-azatricyclo[3.3.1.0<SUP>2,4</SUP>]nonan-7-yl) 3-hydroxy-2-phenylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-oxidanyl-2-phenyl-propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-2-phenyl-propionic acid (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 STECJAGHUSJQJN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.14705815 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H21NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.14705815 22 5 0 5 0 0 0 0 1 -1