644842 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 9 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 26 26 26 20 11 12 25 26 25 9 11 13 12 16 32 9 10 12 27 28 29 11 30 31 14 15 17 33 18 34 19 21 20 35 20 36 22 25 23 37 24 38 24 39 40 41 42 43 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 8 9 10 12 27 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 9.1813 5.2423 7.1962 2.866 3.732 6.8301 5.4641 6.3301 7.1391 5.5211 5.8301 6.3301 7.4179 7.0112 8.4124 5.4641 7.599 9.0002 4.5981 8.5935 6.3301 4.5981 6.3301 5.4641 3.732 2 6.8826 7.4491 7.7055 4.9547 5.2111 4.9272 6.3946 8.6646 7.3468 9.6168 6.8671 4.0611 6.8671 5.4641 2.31 1.4631 1.69 4.6374 2.2104 -1.6374 -3.1374 -1.6374 1.4014 -1.6374 -0.1375 0.4503 0.4503 1.4014 -1.1374 2.2104 3.1239 2.1059 -2.6374 3.933 2.9149 -3.1374 3.8284 -3.1374 -4.1374 -4.1374 -4.6374 -2.6374 -2.6374 -0.4189 -0.0866 0.7025 0.7025 -0.0866 -1.3274 3.1888 1.5395 4.4994 2.8501 -2.8275 -4.4474 -4.4474 -5.2575 -2.1005 -2.3275 -3.1744 3 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 15 16 16 17 18 19 21 22 23 12 14 15 17 18 19 21 20 20 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 548 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3900000000000000000000000000000160000000306000000000000000014000001F00100000000D08C1980E32C883C00400880225D25800820000250200088801086CC808263AC0F59984318866D601C8E9C79DC8208E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[1-(4-fluorophenyl)-5-oxo-pyrrolidine-3-carbonyl]amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[1-(4-fluorophenyl)-5-oxo-3-pyrrolidinyl]-oxomethyl]amino]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[1-(4-fluorophenyl)-5-oxidanylidene-pyrrolidin-3-yl]carbonylamino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[1-(4-fluorophenyl)-5-keto-pyrrolidine-3-carbonyl]amino]benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17FN2O4/c1-26-19(25)15-4-2-3-5-16(15)21-18(24)12-10-17(23)22(11-12)14-8-6-13(20)7-9-14/h2-9,12H,10-11H2,1H3,(H,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RTQAUBBVKCOEPS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.11723519 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17FN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC=CC=C1NC(=O)C2CC(=O)N(C2)C3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC=CC=C1NC(=O)C2CC(=O)N(C2)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.11723519 26 1 0 1 0 0 0 0 1 -1