125098 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 8 8 8 7 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 36 11 5 9 11 6 10 17 7 18 19 8 20 21 9 22 23 24 25 12 26 27 28 29 14 15 30 16 31 32 33 34 35 37 38 39 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 1 5 4 6 10 17 3 1 13 1 14 15 30 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 6.8671 2.5369 5.135 6.001 5.135 5.135 6.001 6.8671 6.8671 4.269 6.001 3.403 6.8671 7.7331 6.001 7.7331 5.135 4.923 4.5244 6.3996 5.6025 7.4776 7.0791 7.0791 7.4776 3.8705 4.6675 3.8015 3.0044 6.3301 8.3437 7.9451 5.691 5.4641 6.311 2 7.1131 7.7331 8.3531 -0.5 1 -0.5 1 1.5 2.5 3 2.5 1.5 1 0 1.5 -1.5 -2 -2 -3 0.88 3.0826 2.3923 3.475 3.475 2.3923 3.0826 0.9174 1.6077 0.5251 0.5251 1.975 1.975 -1.19 -2.1077 -1.4174 -1.4631 -2.31 -2.5369 1.31 -3 -3.62 -3 3 3 5 13 10 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07230000000000000000000000000000000000000002C0000000000000000000000001E0000080000083CE180060208030006000800000018000000000000000000000800000010020080000C400006060080000190C0200000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 sec-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-hydroxyethyl)-1-piperidinecarboxylic acid butan-2-yl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-hydroxyethyl)piperidine-1-carboxylic acid sec-butyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QLHULAHOXSSASE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 229.167794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H23NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 229.31592 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(C)OC(=O)N1CCCCC1CCO SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(C)OC(=O)N1CCCCC1CCO Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 49.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 229.167794 16 2 0 2 0 0 0 0 1 1