5760 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 3 1 7 5 10 11 24 3 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 5.4641 8.4026 6.7084 4.5981 8.301 8.7788 9.0376 7.2437 10.6108 10.8696 6.4347 6.3301 7.801 7.4516 4.5981 8.6106 3.732 2.866 3.732 2 2.866 2 8.9008 8.9986 6.7618 10.3987 11.2021 11.4609 11.0817 6.3324 5.8149 5.8102 8.338 7.491 7.2641 8.0041 8.7395 9.217 2.866 4.269 1.4631 2.866 1.4631 -0.9895 -2.1834 -2.5435 0.5105 2.2955 0.3469 1.3129 -0.8962 -0.4119 0.5541 0.5051 -0.4895 3.1615 -1.8744 -0.4895 -3.1615 -0.9895 -0.4895 -1.9895 -0.9895 -2.4895 -1.9895 -0.4943 0.4638 -1.2864 -0.9945 -0.5983 0.3676 1.1367 1.1166 0.4862 -0.1518 3.4715 3.6984 2.8515 -3.2904 -3.768 -3.0326 0.1305 -2.2995 -0.6795 -3.1095 -2.2995 3 3 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 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 432 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A38000000000000000000000000000001600000003C4000000600000000010000001E00000000000D3CE19806320883000400880220D208000200002400000888010808C808263E80B51886310027E00188A98798D9E39E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl (3S,4R)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-4-carboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 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 1.0.3 InChI nist.gov 2011.09.13 ZPUCINDJVBIVPJ-PFSRBDOWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 303.147058 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C17H21NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 303.35294 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CN1C2CCC1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 55.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 303.147058 22 4 2 2 0 0 0 0 1 1