C149H304F12N20O6 — CID 160834456
1-tert-butylazetidine;1-tert-butylazetidin-3-ol;1-tert-butyl-3,3-difluoroazetidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine;1-tert-butyl-3-fluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-3-fluoropyrrolidine;(3S)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol (PubChem CID 160834456) has the molecular formula C149H304F12N20O6 and a molecular weight of 2700.18 g/mol. Its IUPAC name is 1-tert-butylazetidine;1-tert-butylazetidin-3-ol;1-tert-butyl-3,3-difluoroazetidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine;1-tert-butyl-3-fluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-3-fluoropyrrolidine;(3S)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol.
| Compound Name | 1-tert-butylazetidine;1-tert-butylazetidin-3-ol;1-tert-butyl-3,3-difluoroazetidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine;1-tert-butyl-3-fluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-3-fluoropyrrolidine;(3S)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol |
|---|---|
| PubChem CID | 160834456 |
| Molecular Formula | C149H304F12N20O6 |
| Molecular Weight | 2700.18 g/mol |
| Exact Mass | 2698.39 |
| IUPAC Name | 1-tert-butylazetidine;1-tert-butylazetidin-3-ol;1-tert-butyl-3,3-difluoroazetidine;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-3,3-difluoropyrrolidine;1-tert-butyl-3-fluoropiperidine;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-3-fluoropyrrolidine;(3S)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butyl-4-methylpiperazine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol |
| SMILES | CC(C)(C)N1CC(F)(F)C1.CC(C)(C)N1CC(O)C1.CC(C)(C)N1CCC(F)(F)C1.CC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCC(F)C1.CC(C)(C)N1CCC(F)CC1.CC(C)(C)N1CCC(O)C1.CC(C)(C)N1CCC(O)CC1.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC(F)(F)C1.CC(C)(C)N1CCCC(F)C1.CC(C)(C)N1CCCC(O)C1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCNC(=O)C1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CC[C@H](F)C1.CN1CCN(C(C)(C)C)CC1 |
| InChI | InChI=1S/2C9H17F2N.2C9H18FN.C9H20N2.2C9H19NO.C9H19N.C8H15F2N.2C8H16FN.C8H16N2O.2C8H17NO.C8H17N.C7H13F2N.C7H15NO.C7H15N/c1-8(2,3)12-6-4-9(10,11)5-7-12;1-8(2,3)12-6-4-5-9(10,11)7-12;1-9(2,3)11-6-4-8(10)5-7-11;1-9(2,3)11-6-4-5-8(10)7-11;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)10-6-4-8(11)5-7-10;1-9(2,3)10-6-4-5-8(11)7-10;1-9(2,3)10-7-5-4-6-8-10;1-7(2,3)11-5-4-8(9,10)6-11;2*1-8(2,3)10-5-4-7(9)6-10;1-8(2,3)10-5-4-9-7(11)6-10;1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)9-5-4-7(10)6-9;1-8(2,3)9-6-4-5-7-9;1-6(2,3)10-4-7(8,9)5-10;1-7(2,3)8-4-6(9)5-8;1-7(2,3)8-5-4-6-8/h2*4-7H2,1-3H3;2*8H,4-7H2,1-3H3;5-8H2,1-4H3;2*8,11H,4-7H2,1-3H3;4-8H2,1-3H3;4-6H2,1-3H3;2*7H,4-6H2,1-3H3;4-6H2,1-3H3,(H,9,11);4-7H2,1-3H3;7,10H,4-6H2,1-3H3;4-7H2,1-3H3;4-5H2,1-3H3;6,9H,4-5H2,1-3H3;4-6H2,1-3H3/t;;;;;;;;;7-;;;;;;;;/m.........0......../s1 |
| InChIKey | SHFPXBYBXSRNIU-WWSKZZEWSA-N |
| XLogP | 28.79 |
| TPSA | 180.81 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | |
| Heavy Atoms | 187 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2700.18 |
| LogP ≤ 5 | 28.79 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |