6-[(1R,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 140625256

About 6-[(1R,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

6-[(1R,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 140625256) has the molecular formula C30H27F3N2O6 and a molecular weight of 568.55 g/mol. Its IUPAC name is 6-[(1R,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: 6-[(1R,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: 140625256
• Molecular Formula: C30H27F3N2O6
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.18
• IUPAC Name: 6-[(1R,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)c1cc2ccc(N3[C@@H]4CC[C@@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2o1
• InChI: InChI=1S/C30H27F3N2O6/c31-30(32,33)40-24-4-2-1-3-22(24)27-23(28(41-34-27)16-5-6-16)15-38-21-12-18-9-10-19(13-21)35(18)20-8-7-17-11-26(29(36)37)39-25(17)14-20/h1-4,7-8,11,14,16,18-19,21H,5-6,9-10,12-13,15H2,(H,36,37)/t18-,19-/m1/s1
• InChIKey: JMIQPWLCJKHLCA-RTBURBONSA-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 6-[(1R,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 6-[(1R,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 140625256) is 6-[(1R,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 6-[(1R,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 6-[(1R,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)c1cc2ccc(N3[C@@H]4CC[C@@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2o1.

What is the InChIKey of 6-[(1R,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 JMIQPWLCJKHLCA-RTBURBONSA-N. The full InChI is InChI=1S/C30H27F3N2O6/c31-30(32,33)40-24-4-2-1-3-22(24)27-23(28(41-34-27)16-5-6-16)15-38-21-12-18-9-10-19(13-21)35(18)20-8-7-17-11-26(29(36)37)39-25(17)14-20/h1-4,7-8,11,14,16,18-19,21H,5-6,9-10,12-13,15H2,(H,36,37)/t18-,19-/m1/s1.

What are the key properties of 6-[(1R,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?

6-[(1R,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 6-[(1R,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 140625256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).