24856238 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 8 8 8 8 8 7 7 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 15 15 16 16 18 18 19 19 20 21 21 21 22 22 22 10 14 21 17 22 14 17 7 8 14 10 17 9 10 11 12 13 23 15 16 24 25 26 27 28 29 18 30 19 31 20 32 20 33 34 35 36 37 38 39 40 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 8 6 10 9 11 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 2.7929 6.173 4.9483 4.9483 6.173 4.5 4.5 3.5 2.5 3.5 3.5 2 2 5.2071 4.366 2.634 5.2071 4.366 2.634 3.5 6.8801 5.6554 1.88 2.5369 1.69 1.4631 1.4631 1.69 2.5369 4.903 2.097 4.903 2.097 3.5 6.4417 7.3186 7.3186 6.0938 6.0938 5.217 1.517 -0.6384 2.483 -1.8631 1.2582 -0.1901 0.8099 -0.1901 -0.1901 0.8099 -1.1901 0.676 -1.0561 -0.8972 -1.6901 -1.6901 1.517 -2.6901 -2.6901 -3.1901 -1.3455 3.1901 -0.1901 0.986 1.2129 0.366 -0.7461 -1.593 -1.3661 -1.3801 -1.3801 -3.0001 -3.0001 -3.8101 -1.7839 -1.7839 -0.9071 2.7517 3.6285 3.6285 6 8 8 8 8 8 8 8 11 11 15 16 18 19 9 15 16 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 473 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0733800000000000000000000000000580000000000300000000000000000010000001E00080000000D888198023208820004008802215218008200002000001A88018004880860328095319420086084200888071888C08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (3S)-3-isopropyl-4-oxo-3-phenyl-diazetidine-1,2-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-4-oxo-3-phenyl-3-propan-2-yldiazetidine-1,2-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (3<I>S</I>)-4-oxo-3-phenyl-3-propan-2-yldiazetidine-1,2-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (3S)-4-oxo-3-phenyl-3-propan-2-yldiazetidine-1,2-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (3S)-4-oxidanylidene-3-phenyl-3-propan-2-yl-1,2-diazetidine-1,2-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-isopropyl-4-keto-3-phenyl-diazetidine-1,2-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18N2O5/c1-10(2)15(11-8-6-5-7-9-11)12(18)16(13(19)21-3)17(15)14(20)22-4/h5-10H,1-4H3/t15-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XTEUDLFCDXLLCT-HNNXBMFYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.12157168 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H18N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.12157168 22 1 1 0 0 0 0 0 1 -1