60159330 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 8 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 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 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 17 17 17 18 18 19 19 20 20 21 22 23 24 25 25 25 26 26 26 27 27 16 25 14 16 22 27 23 27 21 11 13 14 15 21 40 10 11 16 28 12 29 30 31 32 13 33 34 35 36 15 17 37 18 38 39 19 20 22 41 24 42 26 23 24 43 44 45 46 47 48 49 50 51 1 1 2 2 1 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 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 9 10 11 16 28 3 1 15 8 14 17 37 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 2.866 3.732 2 9.8744 9.8744 3.732 4.5981 5.4641 3.732 4.5981 3.732 5.4641 5.4641 4.5981 5.4641 2.866 6.3301 7.1962 8.0622 7.1962 4.5981 8.9282 8.9282 8.0622 2 4.5981 10.458 3.732 4.9966 4.1996 3.1215 3.52 6.0747 5.6762 5.6762 6.0747 6.001 6.7287 5.9316 6.001 8.0622 6.6592 8.0622 2.31 1.4631 1.69 3.9781 4.5981 5.2181 10.9189 10.9189 3.25 -1.25 1.75 -0.9453 -2.5547 -2.25 0.25 -2.25 1.75 2.25 0.75 1.75 0.75 -0.75 -1.25 2.25 -0.75 -1.25 -0.75 -2.25 -2.75 -1.25 -2.25 -2.75 3.75 -3.75 -1.75 2.37 2.725 2.725 0.8577 0.1674 1.6423 2.3326 0.1674 0.8577 -1.56 -0.2751 -0.2751 -2.56 -0.13 -2.56 -3.37 4.2869 4.06 3.2131 -3.75 -4.37 -3.75 -2.1647 -1.3353 3 3 8 8 8 8 8 8 9 15 18 18 19 20 22 23 16 17 19 20 22 24 23 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B38000000000000000000000000000001200000003C4000000000000048010000001E00100000000D2CC19807320E83C00400880221D218000208002020000888818E88881D663A84B13BB4302226D6118EA80798D9B38E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-[2-acetamido-3-(1,3-benzodioxol-5-yl)propanoyl]piperidine-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-acetamido-3-(1,3-benzodioxol-5-yl)-1-oxopropyl]-3-piperidinecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-[2-acetamido-3-(1,3-benzodioxol-5-yl)propanoyl]piperidine-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-[2-acetamido-3-(1,3-benzodioxol-5-yl)propanoyl]piperidine-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-[2-acetamido-3-(1,3-benzodioxol-5-yl)propanoyl]piperidine-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-acetamido-3-(1,3-benzodioxol-5-yl)propanoyl]nipecotic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H24N2O6/c1-12(22)20-15(8-13-5-6-16-17(9-13)27-11-26-16)18(23)21-7-3-4-14(10-21)19(24)25-2/h5-6,9,14-15H,3-4,7-8,10-11H2,1-2H3,(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZVFFBUDNLXZZSU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.16343649 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H24N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC(CC1=CC2=C(C=C1)OCO2)C(=O)N3CCCC(C3)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC(CC1=CC2=C(C=C1)OCO2)C(=O)N3CCCC(C3)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.16343649 27 2 0 2 0 0 0 0 1 -1