About tert-butyl 1-[[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
tert-butyl 1-[[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 123716417) has the molecular formula C22H29BrFN3O4
and a molecular weight of 498.39 g/mol. Its IUPAC name is tert-butyl 1-[[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 1-[[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate |
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| PubChem CID | 123716417 |
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| Molecular Formula | C22H29BrFN3O4 |
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| Molecular Weight | 498.39 g/mol |
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| Exact Mass | 497.13 |
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| IUPAC Name | tert-butyl 1-[[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CC2CCC1(C(=O)NC(Cc1ccc(Br)cc1F)C(N)=O)CC2 |
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| InChI | InChI=1S/C22H29BrFN3O4/c1-21(2,3)31-20(30)27-12-13-6-8-22(27,9-7-13)19(29)26-17(18(25)28)10-14-4-5-15(23)11-16(14)24/h4-5,11,13,17H,6-10,12H2,1-3H3,(H2,25,28)(H,26,29) |
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| InChIKey | PLDRBQYOAOIFNJ-UHFFFAOYSA-N |
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| XLogP | 3.28 |
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| TPSA | 101.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.39 |
| LogP ≤ 5 | 3.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 1-[[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 1-[[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 123716417) is tert-butyl 1-[[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC1(C(=O)NC(Cc1ccc(Br)cc1F)C(N)=O)CC2.
What is the InChIKey of tert-butyl 1-[[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is PLDRBQYOAOIFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrFN3O4/c1-21(2,3)31-20(30)27-12-13-6-8-22(27,9-7-13)19(29)26-17(18(25)28)10-14-4-5-15(23)11-16(14)24/h4-5,11,13,17H,6-10,12H2,1-3H3,(H2,25,28)(H,26,29).
What are the key properties of tert-butyl 1-[[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 1-[[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 498.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 123716417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).