66899531 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 14 14 16 16 17 17 18 18 18 19 19 20 21 23 23 24 24 25 25 26 26 27 28 29 29 29 10 15 20 23 15 22 29 22 9 9 14 15 18 26 11 12 13 30 31 32 33 34 35 36 37 38 16 17 19 22 21 39 41 42 43 20 40 21 44 24 25 27 45 28 46 27 28 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 1 2 1 2 1 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 6.3301 5.4641 7.1962 2.866 3.732 8.9282 9.7942 5.4641 8.9282 7.1962 8.0622 6.6962 7.6962 5.4641 6.3301 4.5981 6.3301 4.5981 4.5981 5.4641 6.3301 3.732 6.3301 6.3301 7.1962 8.0622 7.1962 8.0622 2 8.3722 8.5991 7.7522 7.2331 6.3862 6.1592 7.1592 8.0062 8.2331 6.8671 4.0611 4.9081 4.0611 4.2881 6.8671 5.7932 7.1962 7.1962 8.5991 2.31 1.4631 1.69 3.567 -1.933 2.067 0.567 2.067 -4.933 -3.433 2.067 -3.933 4.067 4.567 4.933 3.201 1.067 2.567 0.567 0.567 2.567 -0.433 -0.933 -0.433 1.067 -2.433 -3.433 -1.933 -3.433 -3.933 -2.433 1.067 4.03 4.877 5.1039 5.243 5.47 4.623 2.891 2.664 3.511 0.877 -0.743 3.1039 2.877 2.03 -0.743 -3.743 -1.313 -4.553 -2.123 1.6039 1.377 0.5301 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 17 19 20 23 23 24 25 26 26 16 17 19 21 20 21 24 25 27 28 27 28 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 2-[tert-butoxycarbonyl(methyl)amino]-5-(4-nitrophenoxy)benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[methyl-[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-5-(4-nitrophenoxy)benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-nitrophenoxy)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-nitrophenoxy)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-nitrophenoxy)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[tert-butoxycarbonyl(methyl)amino]-5-(4-nitrophenoxy)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)17-11-10-15(12-16(17)18(23)27-5)28-14-8-6-13(7-9-14)22(25)26/h6-12H,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NSQSNYMNVPXKSV-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=C(C=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=C(C=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