24816800 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 47 48 49 50 51 52 53 54 55 56 57 58 59 35 8 8 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 29 29 30 28 8 15 16 22 16 18 21 18 13 14 18 19 10 11 12 16 13 31 32 14 33 34 15 35 36 37 38 39 40 17 41 19 42 43 20 26 27 23 24 25 44 45 46 47 48 49 50 51 52 53 54 55 28 56 29 57 30 30 58 59 1 1 1 1 1 2 1 1 2 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 15 2 12 17 41 3 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 47 48 49 50 51 52 53 54 55 56 57 58 59 10.484 6.0878 2.5 4 3.134 4.866 4 7.0388 4 4.866 3.134 4.5 4.866 3.134 5.5 3.5 6.0878 4 7.0388 7.8479 3.134 2 3.134 2.134 4.134 8.7614 7.7433 9.5704 8.5524 9.4659 5.4766 5.0781 2.9219 2.5234 4.6077 3.9174 5.0781 5.4766 2.5234 2.9219 5.2185 6.34 5.5508 2.5369 1.69 1.4631 2.514 3.134 3.754 2.134 1.514 2.134 4.134 4.754 4.134 8.8262 7.1769 8.4875 9.9675 2.7101 1.039 1.848 2.714 -2.5181 -2.5181 -1.0181 1.348 0.9819 0.4819 0.4819 1.848 -0.5181 -0.5181 1.848 1.848 2.657 -2.0181 2.348 2.9358 -3.5181 2.714 -4.5181 -3.5181 -3.5181 2.529 3.9303 3.1168 4.5181 4.1113 0.3743 1.0646 1.0646 0.3743 2.4585 2.06 -1.1007 -0.4104 -0.4104 -1.1007 1.2955 3.2234 2.967 3.024 3.2509 2.404 -4.5181 -5.1381 -4.5181 -2.8981 -3.5181 -4.1381 -4.1381 -3.5181 -2.8981 1.9124 4.1824 5.1347 4.4758 3 8 8 8 8 8 8 15 20 20 26 27 28 29 12 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 667 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000010000000000000000000000001000000003C4000000000000000010000001E0044000001AE5CE19806320883100400A80320F218000200002000040888013800B80820B28091108C2000248600888A17FED8E28F00000010000000000000002000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O1-tert-butyl O4-methyl 4-[[3-(3-bromophenyl)-4,5-dihydroisoxazol-5-yl]methyl]piperidine-1,4-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(3-bromophenyl)-4,5-dihydroisoxazol-5-yl]methyl]piperidine-1,4-dicarboxylic acid O1-tert-butyl ester O4-methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-<I>O</I>-<I>tert</I>-butyl 4-<I>O</I>-methyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-O-tert-butyl 4-O-methyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O1-tert-butyl O4-methyl 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-(3-bromophenyl)-2-isoxazolin-5-yl]methyl]piperidine-1,4-dicarboxylic acid O1-tert-butyl ester O4-methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H29BrN2O5/c1-21(2,3)29-20(27)25-10-8-22(9-11-25,19(26)28-4)14-17-13-18(24-30-17)15-6-5-7-16(23)12-15/h5-7,12,17H,8-11,13-14H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TUPORYHUHGZTIH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.12598 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H29BrN2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)N1CCC(CC1)(CC2CC(=NO2)C3=CC(=CC=C3)Br)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)N1CCC(CC1)(CC2CC(=NO2)C3=CC(=CC=C3)Br)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.12598 30 1 0 1 0 0 0 0 1 -1