111040 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 17 17 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 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 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 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 35 35 36 36 37 37 37 38 38 38 39 39 40 40 41 41 42 42 43 43 43 44 44 44 45 45 46 46 47 47 48 48 49 50 109 110 17 87 18 88 27 35 28 36 27 28 23 33 37 24 34 38 13 14 17 51 15 16 18 52 19 53 54 20 55 56 21 57 58 22 59 60 25 27 26 28 20 61 62 63 64 22 65 66 67 68 29 35 69 30 36 70 39 41 40 42 31 71 72 32 73 74 33 75 76 34 77 78 79 80 81 82 83 84 85 86 43 89 90 44 91 92 45 93 46 94 47 95 48 96 97 98 99 100 101 102 49 103 50 104 49 105 50 106 107 108 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 17 3 11 25 27 3 1 18 4 12 26 28 3 1 23 9 29 35 69 3 1 24 10 30 36 70 3 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 10.7926 10.7926 0.403 8.598 2.903 11.098 2.903 11.098 3.9962 12.1913 1.403 9.598 2.212 0.5939 10.407 8.789 1.403 9.598 1.903 0.903 10.098 9.098 4.403 12.598 1.403 9.598 2.403 10.598 5.3975 13.5925 5.6054 13.8004 4.7394 12.9344 3.903 12.098 3.0181 11.2131 0.5369 8.732 2.269 10.464 2.7091 10.9041 0.5369 8.732 2.269 10.464 1.403 9.598 1.9554 10.1504 2.522 2.7784 0.0275 0.2839 10.717 10.9734 8.2226 8.479 2.5094 1.8382 0.9678 0.2965 10.7045 10.0332 9.1628 8.4916 3.7838 11.9789 5.3975 6.0141 13.5925 14.2091 6.195 5.8576 14.3901 14.0526 5.1038 4.2786 13.2988 12.4737 3.7953 4.4856 11.9903 12.6806 0.093 8.288 2.4041 2.9964 10.5992 11.1915 0 8.195 2.8059 11.001 3.2987 2.5175 2.1194 11.4938 10.7125 10.3145 0 8.195 2.8059 11.001 1.403 9.598 11.7926 11.7926 2.5 0 6.12 8.62 6.986 9.486 5.254 7.754 8.7656 11.2656 7.12 9.62 7.7078 7.7078 10.2078 10.2078 6.12 8.62 8.6588 8.6588 11.1588 11.1588 7.852 10.3521 5.12 7.62 6.12 8.62 7.9566 10.4566 8.9347 11.4347 9.4347 11.9347 6.986 9.486 8.9735 11.4735 4.62 7.12 4.62 7.12 9.9246 12.4246 3.62 6.12 3.62 6.12 3.12 5.62 6.8385 9.3385 7.1708 7.96 7.96 7.1708 9.6708 10.46 10.46 9.6708 8.7878 9.2754 9.2754 8.7878 11.2877 11.7754 11.7754 11.2877 7.8845 10.3845 7.3366 7.8918 9.8366 10.3918 8.7431 9.5011 11.2431 12.0011 9.9363 9.8496 12.4363 12.3496 6.3754 6.774 8.8754 9.274 6.6569 9.1569 8.8872 8.3539 11.3872 10.8539 4.93 7.43 4.93 7.43 10.1162 10.5142 9.733 12.6162 13.0142 12.233 3.31 5.81 3.31 5.81 2.5 5 2.5 0 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 17 18 23 24 25 25 26 26 39 40 41 42 45 46 47 48 3 4 35 36 39 41 40 42 45 46 47 48 49 50 49 50 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 415 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000600000000000000000000000001E3C40800306000000000000000014000001E00000800000D6CE19806320883000600880220D208020200002000000888014808880B263280951087700024C0019B980798D8E28E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-ethylpyrrolidin-2-yl)methyl 2-cyclopentyl-2-hydroxy-2-phenyl-acetate;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1-ethyl-2-pyrrolidinyl)methyl ester;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-ethylpyrrolidin-2-yl)methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-ethylpyrrolidin-2-yl)methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-ethylpyrrolidin-2-yl)methyl 2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopentyl-2-hydroxy-2-phenyl-acetic acid (1-ethylpyrrolidin-2-yl)methyl ester;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C20H29NO3.2ClH/c2*1-2-21-14-8-13-18(21)15-24-19(22)20(23,17-11-6-7-12-17)16-9-4-3-5-10-16;;/h2*3-5,9-10,17-18,23H,2,6-8,11-15H2,1H3;2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BHAQKBQTNVWCPO-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 734.3828430 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H60Cl2N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 735.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCCC1COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O.CCN1CCCC1COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCCC1COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O.CCN1CCCC1COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 734.3828430 50 4 0 4 0 0 0 0 4 -1