446220 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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 12 15 14 16 14 15 6 7 13 8 9 23 10 11 24 12 14 25 10 26 27 28 29 12 30 31 32 33 34 35 17 36 37 38 18 19 20 39 21 40 22 41 22 42 43 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 6 5 8 9 23 1 1 7 5 10 11 24 1 1 8 6 14 12 25 2 1 12 1 11 8 32 2 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 5.5851 6.5407 8.2717 4.9927 8.0971 8.5749 8.8337 7.3538 9.9738 10.2326 6.8004 6.5248 7.5971 7.3888 4.8191 6.5756 3.8794 3.1133 3.7057 2.1736 2.766 2 8.3549 9.0537 6.8116 9.7789 10.5678 10.8266 10.4276 6.7954 6.1861 6.4493 8.134 7.2871 7.0601 5.956 6.5972 7.1952 3.221 4.1807 1.6987 2.6584 1.4174 -0.3586 -2.1051 -2.0446 1.269 2.2384 0.2899 1.2558 -0.5758 -0.2189 0.747 0.9447 -0.0166 3.1045 -1.5752 0.2842 -3.1045 -0.0578 0.585 -1.0426 0.2429 -1.3846 -0.7419 -0.5311 2.0769 -0.8763 -0.8075 -0.3967 0.5692 1.3356 1.5647 1.0285 -0.6319 3.4145 3.6414 2.7945 -3.1261 -3.7241 -3.0828 1.1955 -1.4412 0.6415 -1.9952 -0.9539 5 6 5 5 8 8 8 8 8 8 6 7 8 12 17 17 18 19 20 21 23 24 14 1 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 2021.10.14 432 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 0 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 00000371E07A38000000000000000000000000000001600000003C4000000600000000010000001E00000000000D3CE19806320883000400880220D208000200002400000888010808C808263E80B51886310027E00188A98798D9E39E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1<I>R</I>,2<I>R</I>,3<I>S</I>,5<I>S</I>)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,2R,3S,5S)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZPUCINDJVBIVPJ-LJISPDSOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 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 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.14705815 22 4 4 0 0 0 0 0 1 -1