44296147 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 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 11 18 11 4 9 27 5 6 19 7 20 21 10 11 22 8 23 24 9 25 26 28 29 12 13 14 30 15 31 16 32 16 33 17 34 35 36 37 38 39 1 1 2 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 1 1 1 1 1 1 1 4 3 6 5 19 2 1 6 4 10 11 22 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 4.5981 6.3301 7.1962 6.3301 6.3301 5.4641 7.1962 8.0622 8.0622 4.5981 5.4641 4.5981 3.732 3.732 2.866 2.866 2 4.5981 7.0662 6.1181 5.7196 6.001 7.5947 6.7976 8.6728 8.2742 7.1962 8.2742 8.6728 5.135 3.732 3.732 2.3291 2.31 1.4631 1.69 3.9781 4.5981 5.2181 -1.25 -1.25 0.25 0.75 1.75 0.25 2.25 1.75 0.75 0.75 -0.75 1.75 0.25 2.25 0.75 1.75 2.25 -2.25 1.175 2.3326 1.6423 -0.06 2.725 2.725 1.6423 2.3326 -0.37 0.1674 0.8577 2.06 -0.37 2.87 0.44 2.7869 2.56 1.7131 -2.25 -2.87 -2.25 6 6 8 8 8 8 8 8 4 6 10 10 12 13 14 15 19 11 12 13 14 15 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 272 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07230000000000000000000000000000000000000003C4000000000000000010000001E00100000000D28C19806320882C00400880220D2080002000020000008888108008808203A80951184200026D00188880798C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2R)-2-[(2R)-2-piperidyl]-2-(p-tolyl)acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-(4-methylphenyl)-2-[(2R)-2-piperidinyl]acetic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2<I>R</I>)-2-(4-methylphenyl)-2-[(2<I>R</I>)-piperidin-2-yl]acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2R)-2-(4-methylphenyl)-2-[(2R)-piperidin-2-yl]acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2R)-2-(4-methylphenyl)-2-[(2R)-piperidin-2-yl]ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-[(2R)-2-piperidyl]-2-(p-tolyl)acetic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H21NO2/c1-11-6-8-12(9-7-11)14(15(17)18-2)13-5-3-4-10-16-13/h6-9,13-14,16H,3-5,10H2,1-2H3/t13-,14-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WJZNCJIOIACDBR-ZIAGYGMSSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.157228913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H21NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)C(C2CCCCN2)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)[C@H]([C@H]2CCCCN2)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 38.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.157228913 18 2 2 0 0 0 0 0 1 -1