[(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate

C25H28F2N2O5 — CID 139577281

About [(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate

[(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 139577281) has the molecular formula C25H28F2N2O5 and a molecular weight of 474.50 g/mol. Its IUPAC name is [(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate
• PubChem CID: 139577281
• Molecular Formula: C25H28F2N2O5
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.20
• IUPAC Name: [(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC[C@@H]1CC(OC(=O)c1c(-c3c(F)cccc3F)noc1C1CC1)C2
• InChI: InChI=1S/C25H28F2N2O5/c1-25(2,3)33-24(31)29-14-9-10-15(29)12-16(11-14)32-23(30)20-21(28-34-22(20)13-7-8-13)19-17(26)5-4-6-18(19)27/h4-6,13-16H,7-12H2,1-3H3/t14-,15?,16?/m1/s1
• InChIKey: SLCKZJBPZMVFID-QQFBHYJXSA-N
• XLogP: 5.58
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate?

The IUPAC name of [(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate (CID 139577281) is [(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate.

What is the SMILES notation for [(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate?

The canonical SMILES for [(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate is CC(C)(C)OC(=O)N1C2CC[C@@H]1CC(OC(=O)c1c(-c3c(F)cccc3F)noc1C1CC1)C2.

What is the InChIKey of [(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate?

The InChIKey is SLCKZJBPZMVFID-QQFBHYJXSA-N. The full InChI is InChI=1S/C25H28F2N2O5/c1-25(2,3)33-24(31)29-14-9-10-15(29)12-16(11-14)32-23(30)20-21(28-34-22(20)13-7-8-13)19-17(26)5-4-6-18(19)27/h4-6,13-16H,7-12H2,1-3H3/t14-,15?,16?/m1/s1.

What are the key properties of [(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate?

[(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 474.50 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 139577281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).