44537807 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 17 8 8 8 8 7 6 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 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 26 27 12 15 16 47 16 21 22 7 9 11 8 12 28 10 29 30 10 31 32 33 34 13 35 36 37 38 14 39 40 16 41 42 17 18 19 43 20 44 21 45 21 46 23 24 25 48 26 49 27 50 27 51 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 7 6 8 12 28 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 11.9394 8.4753 2.4608 3.6197 8.4753 6.8002 7.6092 8.4182 7.1092 8.1092 5.8492 7.6092 5.106 4.155 8.4753 3.4118 9.3413 7.6092 9.3413 7.6092 8.4753 9.3413 10.2073 9.3413 11.0733 10.2073 11.0733 7.0568 8.9846 8.7282 6.5028 7.174 8.0444 8.7157 6.1402 5.3606 7.3972 6.9986 4.8149 5.5946 4.446 3.6664 9.8782 7.0723 9.8782 7.0723 2 10.2073 8.8043 11.6103 10.2073 4.8931 -1.1069 -3.6059 -4.8931 2.8931 -3.1947 -2.6069 -3.1947 -4.1458 -4.1458 -2.8857 -1.6069 -3.5548 -3.2458 -0.1069 -3.9149 0.3931 0.3931 1.3931 1.3931 1.8931 3.3931 2.8931 4.3931 3.3931 4.8931 4.3931 -2.3254 -3.4469 -2.6578 -4.2747 -4.7624 -4.7624 -4.2747 -2.3383 -2.504 -1.0243 -1.7146 -4.1022 -3.9365 -2.6984 -2.8641 0.0831 0.0831 1.7031 1.7031 -4.0208 2.2731 4.7031 3.0831 5.5131 6 8 8 8 8 8 8 8 8 8 8 8 8 7 15 15 17 18 19 20 22 22 23 24 25 26 12 17 18 19 20 21 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3800040000000000000000000000000160000000306000000000000000014000001E0200080000082EE19026300E83000600880020D208000208002025000888010E0A880E263285B31A877820A4C01198A807F450020001200000000000000240000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]-1-pyrrolidinyl]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2<I>S</I>)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2S)-2-[[4-(4-chloranylphenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidino]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PVCTYSQBVIGZRU-KRWDZBQOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.1393859 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H24ClNO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(N(C1)CCCC(=O)O)COC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C[C@H](N(C1)CCCC(=O)O)COC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.1393859 27 1 1 0 0 0 0 0 1 1