[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate

C26H29F3N2O6 — CID 175925571

About [(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate

[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate (PubChem CID 175925571) has the molecular formula C26H29F3N2O6 and a molecular weight of 522.52 g/mol. Its IUPAC name is [(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate
• PubChem CID: 175925571
• Molecular Formula: C26H29F3N2O6
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.20
• IUPAC Name: [(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(OC(=O)c1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2
• InChI: InChI=1S/C26H29F3N2O6/c1-25(2,3)36-24(33)31-15-10-11-16(31)13-17(12-15)34-23(32)20-21(30-37-22(20)14-8-9-14)18-6-4-5-7-19(18)35-26(27,28)29/h4-7,14-17H,8-13H2,1-3H3/t15-,16+,17?
• InChIKey: ZELLPQBDPRPARZ-SJPCQFCGSA-N
• XLogP: 6.20
• TPSA: 91.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate?

The IUPAC name of [(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate (CID 175925571) is [(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate.

What is the SMILES notation for [(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate?

The canonical SMILES for [(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(OC(=O)c1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2.

What is the InChIKey of [(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate?

The InChIKey is ZELLPQBDPRPARZ-SJPCQFCGSA-N. The full InChI is InChI=1S/C26H29F3N2O6/c1-25(2,3)36-24(33)31-15-10-11-16(31)13-17(12-15)34-23(32)20-21(30-37-22(20)14-8-9-14)18-6-4-5-7-19(18)35-26(27,28)29/h4-7,14-17H,8-13H2,1-3H3/t15-,16+,17?.

What are the key properties of [(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate?

[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate has a molecular weight of 522.52 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 175925571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).