9883933 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 8 8 8 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 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 18 18 19 19 19 20 20 20 20 22 22 22 23 23 23 16 39 16 17 18 17 18 21 21 14 17 38 9 10 14 15 11 24 25 12 26 27 13 28 29 13 30 31 32 33 34 35 16 36 37 19 40 41 42 43 21 22 23 44 45 46 47 48 49 50 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 18 3 5 19 40 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 2.62 2.62 7.62 6.12 9.12 9.12 6.12 4.62 3.754 5.486 3.754 5.486 4.62 5.12 4.12 3.12 6.62 8.12 7.62 10.62 9.62 11.12 11.12 3.5419 3.1434 6.0966 5.6981 3.1434 3.5419 5.6981 6.0966 4.2215 5.0185 5.2277 4.5374 4.7026 4.0123 6.43 2 7.5 8.1569 7.31 7.0831 11.24 11.6569 11.43 10.5831 10.5831 11.43 11.6569 0.567 -1.1651 0.567 1.433 1.433 3.1651 -0.299 -1.1651 -1.6651 -1.6651 -2.6651 -2.6651 -3.1651 -0.299 -0.299 -0.299 0.567 1.433 2.299 2.299 2.299 3.1651 1.433 -1.0824 -1.7727 -1.7727 -1.0824 -2.5574 -3.2477 -3.2477 -2.5574 -3.64 -3.64 0.3115 -0.087 -0.087 0.3115 -0.836 0.567 1.433 2.609 2.836 1.989 2.299 2.8551 3.702 3.4751 1.123 0.8961 1.743 3 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 428 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07A3800000000000000000000000000000000000000300000000000000000000000001E00100800000F00F18007020802C006000800009018000000000000000000810800011000120080002E4000040600040001BCC8E08F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-[[[1-(2-methyl-1-oxopropoxy)ethoxy-oxomethyl]amino]methyl]cyclohexyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[1-[(1-isobutyryloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TZDUHAJSIBHXDL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.18383758 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H27NO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.39 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.18383758 23 1 0 1 0 0 0 0 1 -1