170832 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 19 13 19 13 4 5 12 6 9 20 8 10 21 7 13 22 8 11 23 24 25 10 26 27 28 29 14 15 30 31 32 16 33 17 34 18 35 18 36 37 38 39 40 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 4 3 6 9 20 1 1 5 3 10 8 21 2 1 6 4 13 7 22 2 1 7 6 11 8 23 2 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 6.566 4.835 6.3913 6.8691 7.128 5.6481 4.8191 5.0947 8.2681 8.5269 3.8794 5.8913 5.683 3.1133 3.7057 2.1736 2.766 2 6.6009 6.6491 7.348 5.1058 4.7435 5.0897 4.4804 8.0732 8.862 9.1209 8.7218 6.4283 5.5813 5.3544 3.221 4.1807 1.6987 2.6584 1.4174 5.9812 6.6225 7.2205 -2.0748 -2.1353 2.2082 0.2597 1.2256 -0.606 -0.0468 0.9145 -0.2491 0.7168 -0.3888 3.0742 -1.6054 0.254 -1.3736 -0.088 -1.7156 -1.0728 -3.0742 -0.5614 2.0466 -0.9066 -0.6622 1.5345 0.9983 -0.8377 -0.4269 0.539 1.3053 3.3842 3.6112 2.7642 0.8646 -1.7722 0.3105 -2.3262 -1.2849 -3.0959 -3.6939 -3.0526 5 6 5 5 8 8 8 8 8 8 4 5 6 7 11 11 14 15 16 17 20 21 13 11 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 338 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000001600000003C4000000600000000010000001E00000000000D28C19806320883000400880220D2080002000020000008880108008808203A80911084200026800088880798D9E39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1<I>R</I>,2<I>S</I>,3<I>S</I>,5<I>S</I>)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H21NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OMBOXYLBBHNWHL-YJNKXOJESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 259.157228913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H21NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 259.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2CCC1C(C(C2)C3=CC=CC=C3)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=CC=C3)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 259.157228913 19 4 4 0 0 0 0 0 1 -1