644007 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 8 8 8 8 7 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 12 14 13 16 13 14 6 7 32 8 9 22 10 11 23 12 13 24 10 25 26 27 28 12 29 30 31 15 17 18 33 34 35 19 36 20 37 21 38 21 39 40 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 6 5 8 9 22 1 1 7 5 10 11 23 1 1 8 6 13 12 24 2 1 12 1 11 8 31 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 5.5851 6.5407 8.2717 4.9927 8.0971 8.5749 8.8337 7.3538 9.9738 10.2326 6.8004 6.5248 7.3888 4.8191 3.8794 6.5756 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 7.7871 5.956 6.5972 7.1952 3.221 4.1807 1.6987 2.6584 1.4174 -0.194 -1.9405 -1.8801 1.4336 2.403 0.4544 1.4204 -0.4112 -0.0544 0.9116 1.1092 0.148 -1.4106 0.4487 0.1067 -2.9399 0.7495 -0.8781 0.4075 -1.2201 -0.5773 -0.3666 2.2414 -0.7118 -0.6429 -0.2322 0.7338 1.5001 1.7292 1.193 -0.4674 2.9399 -2.9616 -3.5595 -2.9183 1.3601 -1.2766 0.806 -1.8307 -0.7894 5 6 5 5 8 8 8 8 8 8 6 7 8 12 15 15 17 18 19 20 22 23 13 1 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 405 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 00000371E07A38000000000000000000000000000001600000003C4000000600000000010000001E00100000000D3CE19806320882C00400880220D208000200002400000888810808C808263E80B51886310027F00188A98798D9E39E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,2R,3S,5S)-3-benzoyloxy-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-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-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-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-(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-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AYDBLCSLKNTEJL-RFQIPJPRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 289.13140809 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H19NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 289.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 289.13140809 21 4 4 0 0 0 0 0 1 -1