C153H201BrCl3I4N9O22Si — CID 158317053
8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate;methyl 3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate;methyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-methyl-3-(4-trimethylsilylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-O-methyl 8-O-(2,2,2-trichloroethyl) 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 158317053) has the molecular formula C153H201BrCl3I4N9O22Si and a molecular weight of 3240.30 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate;methyl 3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate;methyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-methyl-3-(4-trimethylsilylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-O-methyl 8-O-(2,2,2-trichloroethyl) 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.
| Compound Name | 8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate;methyl 3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate;methyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-methyl-3-(4-trimethylsilylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-O-methyl 8-O-(2,2,2-trichloroethyl) 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate |
|---|---|
| PubChem CID | 158317053 |
| Molecular Formula | C153H201BrCl3I4N9O22Si |
| Molecular Weight | 3240.30 g/mol |
| Exact Mass | 3235.91 |
| IUPAC Name | 8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate;methyl 3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate;methyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;methyl 8-methyl-3-(4-trimethylsilylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-O-methyl 8-O-(2,2,2-trichloroethyl) 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate |
| SMILES | C=Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1.COC(=O)C1=CCC2CCC1N2C.COC(=O)C1C(c2ccc(Br)cc2)CC2CCC1N2C.COC(=O)C1C(c2ccc(C)c(I)c2)CC2CCC1N2C.COC(=O)C1C(c2ccc(C)c(I)c2)CC2CCC1N2C(=O)OC(C)(C)C.COC(=O)C1C(c2ccc(C)c(I)c2)CC2CCC1N2C(=O)OCC(Cl)(Cl)Cl.COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C.COC(=O)C1C(c2ccc([Si](C)(C)C)cc2)CC2CCC1N2C.COC(=O)C1C2CCC(CC1c1ccc(C)c(I)c1)N2 |
| InChI | InChI=1S/C21H28INO4.C19H21Cl3INO4.C19H29NO2Si.C18H23NO2.C17H22INO2.C17H23NO2.C16H20BrNO2.C16H20INO2.C10H15NO2/c1-12-6-7-13(10-16(12)22)15-11-14-8-9-17(18(15)19(24)26-5)23(14)20(25)27-21(2,3)4;1-10-3-4-11(7-14(10)23)13-8-12-5-6-15(16(13)17(25)27-2)24(12)18(26)28-9-19(20,21)22;1-20-14-8-11-17(20)18(19(21)22-2)16(12-14)13-6-9-15(10-7-13)23(3,4)5;1-4-12-5-7-13(8-6-12)15-11-14-9-10-16(19(14)2)17(15)18(20)21-3;1-10-4-5-11(8-14(10)18)13-9-12-6-7-15(19(12)2)16(13)17(20)21-3;1-11-4-6-12(7-5-11)14-10-13-8-9-15(18(13)2)16(14)17(19)20-3;1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10;1-9-3-4-10(7-13(9)17)12-8-11-5-6-14(18-11)15(12)16(19)20-2;1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h6-7,10,14-15,17-18H,8-9,11H2,1-5H3;3-4,7,12-13,15-16H,5-6,8-9H2,1-2H3;6-7,9-10,14,16-18H,8,11-12H2,1-5H3;4-8,14-17H,1,9-11H2,2-3H3;4-5,8,12-13,15-16H,6-7,9H2,1-3H3;4-7,13-16H,8-10H2,1-3H3;3-6,12-15H,7-9H2,1-2H3;3-4,7,11-12,14-15,18H,5-6,8H2,1-2H3;5,7,9H,3-4,6H2,1-2H3 |
| InChIKey | GOJQVXUVCPHVES-UHFFFAOYSA-N |
| XLogP | 29.11 |
| TPSA | 327.25 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 193 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3240.30 |
| LogP ≤ 5 | 29.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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