126112 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 9 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 13 16 15 17 15 16 7 8 14 9 10 24 11 12 25 13 15 26 11 27 28 29 30 13 31 32 33 34 35 36 18 37 38 39 19 20 21 40 22 41 23 42 23 43 1 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 7 6 9 10 24 1 1 8 6 11 12 25 1 1 9 7 15 13 26 2 1 13 2 12 9 33 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 2 6.5248 7.4804 9.2114 5.9324 9.0368 9.5146 9.7734 8.2935 10.9135 11.1723 7.7401 7.4645 8.5368 8.3284 5.7588 7.5153 4.8191 4.6454 4.053 3.7057 3.1133 2.9397 9.2946 9.9934 7.7513 10.7186 11.5075 11.7663 11.3673 7.7351 7.1258 7.0111 9.0737 8.2268 7.9998 6.8957 7.5369 8.1349 5.1204 4.1607 3.5981 2.6384 -1.0839 -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 -1.0426 0.585 -1.3846 0.2429 -0.7419 -0.5311 2.0769 -0.8763 -0.8075 -0.3967 0.5692 1.3356 1.5647 1.0285 0.4063 3.4145 3.6414 2.7945 -3.1261 -3.7241 -3.0828 -1.4412 1.1955 -1.9952 0.6415 5 6 5 5 8 8 8 8 8 8 7 8 9 13 18 18 19 20 21 22 24 25 15 2 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 464 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07A39000000000000000000000000000001600000003C4000000600000000010000001F00000000000D3CE1980E320883000400880220D208000200002400000888010808C808263E80B51886310027E00188A98798D9E39E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,2R,3S,5S)-3-(4-fluorobenzoyl)oxy-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-[(4-fluorophenyl)-oxomethoxy]-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-(4-fluorobenzoyl)oxy-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-(4-fluorobenzoyl)oxy-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)-3-(4-fluorophenyl)carbonyloxy-8-methyl-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-(4-fluorobenzoyl)oxy-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/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14-,15+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JRPRINGETIYVSV-LJISPDSOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.13763628 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H20FNO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2CCC1C(C(C2)OC(=O)C3=CC=C(C=C3)F)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=C(C=C3)F)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 2021.10.14 321.13763628 23 4 4 0 0 0 0 0 1 -1