65034 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 44 45 46 8 8 8 8 7 6 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 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 18 19 19 20 20 21 21 22 22 23 12 15 14 16 14 15 6 7 13 8 9 24 10 11 25 12 14 26 10 27 28 29 30 12 31 32 33 34 35 36 17 18 37 38 19 20 39 40 41 21 42 22 43 23 44 23 45 46 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 1 1 1 2 1 2 1 1 1 1 6 5 8 9 24 3 1 7 5 10 11 25 3 1 8 6 14 12 26 2 1 12 1 11 8 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 44 45 46 5.5851 8.2717 6.5407 4.9927 8.0971 8.5749 8.8337 7.3538 9.9738 10.2326 6.8004 6.5248 7.5971 7.3888 4.8191 8.3066 3.8794 9.1896 3.7057 3.1133 2.766 2.1736 2 8.6577 9.203 6.8116 9.7789 10.5678 10.8266 10.4276 6.7954 6.1861 6.4493 8.134 7.2871 7.0601 7.6926 8.115 8.8985 9.737 9.4806 4.1807 3.221 2.6584 1.6987 1.4174 -0.1541 -1.8401 -1.9006 1.4735 2.443 0.4944 1.4603 -0.3713 -0.0144 0.9515 1.1492 0.1879 3.309 -1.3706 0.4887 -2.8395 0.1467 -3.309 -0.8381 0.7895 -1.1801 0.4475 -0.5374 -0.12 1.9583 -0.6718 -0.603 -0.1922 0.7737 1.5401 1.7692 1.233 -0.4274 3.619 3.8459 2.999 -2.7532 -3.4292 -3.8564 -3.6 -2.7616 -1.2366 1.4001 -1.7907 0.846 -0.7494 3 3 5 5 8 8 8 8 8 8 6 7 8 12 17 17 19 20 21 22 9 10 14 1 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 446 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38000000000000000000000000000001600000003C4000000600000000010000001E00000000000D3CE19806320883000400880220D208000200002400000888010808C808263E80B51886310027E00188A98798D9E39E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (2R,3S)-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 2021.05.07 (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (2<I>R</I>,3<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 2021.05.07 ethyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (2R,3S)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13?,14?,15-,16+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NMPOSNRHZIWLLL-SSHXOBKSSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.16270821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H23NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)[C@H]1[C@H](CC2CCC1N2C)OC(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.16270821 23 4 2 2 0 0 0 0 1 -1