About tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67983217) has the molecular formula C26H31F3N2O5
and a molecular weight of 508.54 g/mol. Its IUPAC name is tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate |
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| PubChem CID | 67983217 |
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| Molecular Formula | C26H31F3N2O5 |
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| Molecular Weight | 508.54 g/mol |
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| Exact Mass | 508.22 |
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| IUPAC Name | tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1C2CCC1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2 |
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| InChI | InChI=1S/C26H31F3N2O5/c1-25(2,3)35-24(32)31-16-10-11-17(31)13-18(12-16)33-14-20-22(30-36-23(20)15-8-9-15)19-6-4-5-7-21(19)34-26(27,28)29/h4-7,15-18H,8-14H2,1-3H3 |
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| InChIKey | GBYKFCPOUQVCOS-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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| TPSA | 74.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.54 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67983217) is tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2.
What is the InChIKey of tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GBYKFCPOUQVCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O5/c1-25(2,3)35-24(32)31-16-10-11-17(31)13-18(12-16)33-14-20-22(30-36-23(20)15-8-9-15)19-6-4-5-7-21(19)34-26(27,28)29/h4-7,15-18H,8-14H2,1-3H3.
What are the key properties of tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 508.54 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67983217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).