66882249 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 8 7 7 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 6 -1 9 1 1 1 2 2 3 4 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 18 19 19 20 21 22 22 23 23 23 24 25 26 26 27 29 29 29 10 14 19 22 14 28 29 28 9 9 14 15 18 25 11 12 13 30 31 32 33 34 35 36 37 38 16 17 20 39 21 40 41 42 43 20 21 44 45 24 26 24 25 28 46 27 27 47 48 49 50 51 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 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 7.1962 6.3301 8.0622 5.4641 3.732 2 2.866 6.3301 2.866 8.0622 8.9282 7.5622 8.5622 7.1962 6.3301 7.1962 5.4641 5.4641 6.3301 7.1962 5.4641 5.4641 4.5981 5.4641 3.732 4.5981 3.732 4.5981 5.4641 8.6182 9.4651 9.2382 7.0252 7.2522 8.0991 9.0991 8.8722 8.0252 7.7331 4.9272 5.1541 4.9272 5.7741 7.7331 4.9272 6.001 4.5981 3.1951 6.0841 5.4641 4.8441 -4.317 1.183 -2.817 4.683 4.683 2.683 4.183 -2.817 3.183 -4.817 -5.317 -5.683 -3.951 -3.317 -1.817 -1.317 -1.317 -3.317 0.183 -0.317 -0.317 1.683 3.183 2.683 2.683 1.183 1.683 4.183 5.683 -5.8539 -5.627 -4.78 -5.373 -6.22 -5.993 -4.261 -3.414 -3.641 -1.627 -1.627 -2.78 -3.627 -3.8539 -0.007 -0.007 2.993 0.563 1.373 5.683 6.303 5.683 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 19 19 22 22 23 23 25 26 16 17 20 21 20 21 24 26 24 25 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 591 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00040000000C4C81980632CE83104400890224D25B008208002522002888010E6CCA0C263AC4B59B8E39A8E6C61148E9C7FAC8308E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 5-[4-[tert-butoxycarbonyl(methyl)amino]phenoxy]-2-nitro-benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[4-[methyl-[(2-methylpropan-2-yl)oxy-oxomethyl]amino]phenoxy]-2-nitrobenzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]-2-nitrobenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]-2-nitrobenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]-2-nitro-benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[4-[tert-butoxycarbonyl(methyl)amino]phenoxy]-2-nitro-benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22N2O7/c1-20(2,3)29-19(24)21(4)13-6-8-14(9-7-13)28-15-10-11-17(22(25)26)16(12-15)18(23)27-5/h6-12H,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DEEWWSYUOSEXNY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.14270105 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22N2O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)N(C)C1=CC=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)N(C)C1=CC=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.14270105 29 0 0 0 0 0 0 0 1 -1