198289 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 8 8 8 7 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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 18 18 18 19 20 20 20 11 14 10 39 14 15 16 18 6 7 10 21 8 22 23 9 24 25 9 26 27 28 29 14 17 12 13 30 15 31 32 16 33 34 35 36 37 38 19 40 41 42 20 43 44 45 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 1 1 1 1 1 1 3 1 1 1 1 1 1 1 10 2 5 14 17 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 2.866 2.732 4.5981 2.866 3.732 4.5411 2.923 4.232 3.232 3.732 2.866 3.732 2 3.732 3.732 2 4.732 2.866 5.732 6.732 4.2845 4.8511 5.1075 2.3566 2.613 4.8385 4.1672 3.2969 2.6256 3.403 4.3426 3.9441 1.788 1.3894 3.9441 4.3426 1.3894 1.788 2.422 2.246 2.866 3.486 6.732 7.352 6.732 -0.0194 1.4806 -0.0194 -3.0194 2.4806 3.0684 3.0684 4.0194 4.0194 1.4806 -1.0194 -1.5194 -1.5194 0.4806 -2.5194 -2.5194 1.4806 -4.0194 1.4806 1.4806 2.1991 2.5314 3.3205 3.3205 2.5314 4.1483 4.636 4.636 4.1483 -0.7094 -1.6271 -0.9368 -0.9368 -1.6271 -3.102 -2.4118 -2.4118 -3.102 2.0175 -4.0194 -4.6394 -4.0194 0.8606 1.4806 2.1006 3 10 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 408 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000001800000002C0000000000000000000000001E00000800000D54E1800602080300060048100090080A00000000000000000148000001001200800006400006000083000198C8608E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-methyl-4-piperidyl) 2-cyclopentyl-2-hydroxy-pent-3-ynoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclopentyl-2-hydroxy-3-pentynoic acid (1-methyl-4-piperidinyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-methylpiperidin-4-yl) 2-cyclopentyl-2-hydroxypent-3-ynoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-methylpiperidin-4-yl) 2-cyclopentyl-2-hydroxypent-3-ynoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-methylpiperidin-4-yl) 2-cyclopentyl-2-oxidanyl-pent-3-ynoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cyclopentyl-2-hydroxy-pent-3-ynoic acid (1-methyl-4-piperidyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H25NO3/c1-3-10-16(19,13-6-4-5-7-13)15(18)20-14-8-11-17(2)12-9-14/h13-14,19H,4-9,11-12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GKCPDYHGDHCIJL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.18344366 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H25NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC#CC(C1CCCC1)(C(=O)OC2CCN(CC2)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC#CC(C1CCCC1)(C(=O)OC2CCN(CC2)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.18344366 20 1 0 1 0 0 0 0 1 -1