5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid

C30H27F3N2O6 — CID 140625134

About 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid

5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid (PubChem CID 140625134) has the molecular formula C30H27F3N2O6 and a molecular weight of 568.55 g/mol. Its IUPAC name is 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid
• PubChem CID: 140625134
• Molecular Formula: C30H27F3N2O6
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.18
• IUPAC Name: 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid
• SMILES: O=C(O)c1cc2cc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc2o1
• InChI: InChI=1S/C30H27F3N2O6/c31-30(32,33)40-25-4-2-1-3-22(25)27-23(28(41-34-27)16-5-6-16)15-38-21-13-19-7-8-20(14-21)35(19)18-9-10-24-17(11-18)12-26(39-24)29(36)37/h1-4,9-12,16,19-21H,5-8,13-15H2,(H,36,37)/t19-,20+,21?
• InChIKey: OPIBIXZPAVGNGU-WCRBZPEASA-N
• XLogP: 7.28
• TPSA: 98.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid?

The IUPAC name of 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid (CID 140625134) is 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid.

What is the SMILES notation for 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid?

The canonical SMILES for 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc2o1.

What is the InChIKey of 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid?

The InChIKey is OPIBIXZPAVGNGU-WCRBZPEASA-N. The full InChI is InChI=1S/C30H27F3N2O6/c31-30(32,33)40-25-4-2-1-3-22(25)27-23(28(41-34-27)16-5-6-16)15-38-21-13-19-7-8-20(14-21)35(19)18-9-10-24-17(11-18)12-26(39-24)29(36)37/h1-4,9-12,16,19-21H,5-8,13-15H2,(H,36,37)/t19-,20+,21?.

What are the key properties of 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid?

5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid has a molecular weight of 568.55 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 140625134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).