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 5.4641 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 9.5616 2.866 3.732 2 2.866 2 8.8678 9.0092 6.7618 10.3987 11.2021 11.4609 11.0817 6.3324 5.8149 5.8102 8.338 7.491 7.2641 7.9909 8.5243 9.37 10.1513 9.7532 2.866 4.269 1.4631 2.866 1.4631 -0.835 -2.0289 -2.389 0.665 2.45 0.5015 1.4674 -0.7417 -0.2574 0.7086 0.6596 -0.335 3.316 -1.7198 -0.335 -3.007 -0.835 -3.316 -0.335 -1.835 -0.835 -2.335 -1.835 -0.1121 0.848 -1.1319 -0.84 -0.4438 0.5221 1.2912 1.2711 0.6407 0.0027 3.626 3.853 3.006 -3.0286 -3.621 -3.9057 -3.5076 -2.7264 0.285 -2.145 -0.525 -2.955 -2.145 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 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 446 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 6 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 ethyl (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 ethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl (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 ethyl (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 ethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 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 1.0.3 InChI nist.gov 2011.09.13 NMPOSNRHZIWLLL-SSHXOBKSSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 317.162708 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C18H23NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 317.37952 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)[C@H]1[C@H](CC2CCC1N2C)OC(=O)C3=CC=CC=C3 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 2011.09.13 317.162708 23 4 2 2 0 0 0 0 1 1