66900090 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 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 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 19 20 22 22 23 23 24 24 25 25 26 27 28 28 28 10 15 18 22 15 21 28 21 9 9 14 15 38 25 11 12 13 29 30 31 32 33 34 35 36 37 16 17 19 21 20 39 19 20 40 41 23 24 26 42 27 43 26 27 44 45 46 47 48 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 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 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 5.4641 4.5981 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 4.9272 6.8671 4.0611 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 -0.933 -0.433 -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 2.377 0.877 -0.743 -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 18 18 22 22 23 24 25 25 16 17 19 20 19 20 23 24 26 27 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 562 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 1 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 00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00140000000C4C81980232CE82D04400890224D25B00820800252200288801066CCB0C263AC4B59B8E39A8E6D41148E9C7FAC8308E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-(tert-butoxycarbonylamino)-5-(4-nitrophenoxy)benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(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-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenoxy)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenoxy)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenoxy)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(tert-butoxycarbonylamino)-5-(4-nitrophenoxy)benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H20N2O7/c1-19(2,3)28-18(23)20-16-10-9-14(11-15(16)17(22)26-4)27-13-7-5-12(6-8-13)21(24)25/h5-11H,1-4H3,(H,20,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SHNKPQYHUQPMGO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.12705098 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H20N2O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)NC1=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)NC1=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 2021.10.14 120 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.12705098 28 0 0 0 0 0 0 0 1 -1