C147H276N22O12 — CID 157411142
tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one (PubChem CID 157411142) has the molecular formula C147H276N22O12 and a molecular weight of 2543.97 g/mol. Its IUPAC name is tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one.
| Compound Name | tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one |
|---|---|
| PubChem CID | 157411142 |
| Molecular Formula | C147H276N22O12 |
| Molecular Weight | 2543.97 g/mol |
| Exact Mass | 2542.17 |
| IUPAC Name | tert-butyl 3-tert-butylpiperidine-1-carboxylate;3-tert-butylcyclohexan-1-one;2-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methyl-1H-imidazole;5-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpiperidine;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;3-tert-butyl-1-methylpyrazole;5-tert-butyl-1,2-oxazole;1-(4-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylpyrrolidin-2-one;5-tert-butyl-1H-1,2,4-triazol-3-amine;ethane;(3R)-3-methylcyclohexan-1-one |
| SMILES | CC.CC.CC.CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCCC(=O)C1.CC(C)(C)C1CNC(=O)C1.CC(C)(C)OC(=O)N1CCCC(C(C)(C)C)C1.CC(C)(C)c1ccno1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1nc(N)n[nH]1.CC(C)(C)c1ncc[nH]1.CN1CCC(C(C)(C)C)CC1.C[C@@H]1CCCC(=O)C1.C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.C[C@H]1CCCN(C(=O)OC(C)(C)C)C1.Cc1cnc(C(C)(C)C)[nH]1.Cc1ncoc1C(C)(C)C.Cn1ccc(C(C)(C)C)n1.Cn1ccnc1C(C)(C)C |
| InChI | InChI=1S/C14H27NO2.2C11H21NO2.C11H21NO.C10H21N.C10H18O.3C8H14N2.C8H15NO.C8H13NO.2C7H12N2.C7H11NO.C7H12O.C6H12N4.3C2H6/c1-13(2,3)11-8-7-9-15(10-11)12(16)17-14(4,5)6;2*1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;1-9(13)12-7-5-10(6-8-12)11(2,3)4;1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)8-5-4-6-9(11)7-8;1-8(2,3)7-9-5-6-10(7)4;1-8(2,3)7-5-6-10(4)9-7;1-6-5-9-7(10-6)8(2,3)4;1-8(2,3)6-4-7(10)9-5-6;1-6-7(8(2,3)4)10-5-9-6;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-8-9-6;1-6-3-2-4-7(8)5-6;1-6(2,3)4-8-5(7)10-9-4;3*1-2/h11H,7-10H2,1-6H3;2*9H,5-8H2,1-4H3;10H,5-8H2,1-4H3;9H,5-8H2,1-4H3;8H,4-7H2,1-3H3;2*5-6H,1-4H3;5H,1-4H3,(H,9,10);6H,4-5H2,1-3H3,(H,9,10);5H,1-4H3;2*4-5H,1-3H3,(H,8,9);4-5H,1-3H3;6H,2-5H2,1H3;1-3H3,(H3,7,8,9,10);3*1-2H3/t;2*9-;;;;;;;;;;;;6-;;;;/m.10...........1..../s1 |
| InChIKey | BOHMXNXVVJEIQP-DKSKRIRESA-N |
| XLogP | 36.26 |
| TPSA | 416.74 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | |
| Heavy Atoms | 181 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2543.97 |
| LogP ≤ 5 | 36.26 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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