2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid

C29H30FNO6 — CID 158234143

About 2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid

2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid (PubChem CID 158234143) has the molecular formula C29H30FNO6 and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
• PubChem CID: 158234143
• Molecular Formula: C29H30FNO6
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.21
• IUPAC Name: 2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
• SMILES: Cc1noc(-c2ccc(C34CCC(CC(=O)O)(CC3)OC4)c(F)c2)c1CC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C29H30FNO6/c1-18-22(15-26(34)36-19(2)20-6-4-3-5-7-20)27(37-31-18)21-8-9-23(24(30)14-21)28-10-12-29(13-11-28,35-17-28)16-25(32)33/h3-9,14,19H,10-13,15-17H2,1-2H3,(H,32,33)/t19-,28?,29?/m1/s1
• InChIKey: GETGCJGRUKUIJR-GGPIXSBLSA-N
• XLogP: 5.69
• TPSA: 98.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid (CID 158234143) is 2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid is Cc1noc(-c2ccc(C34CCC(CC(=O)O)(CC3)OC4)c(F)c2)c1CC(=O)O[C@H](C)c1ccccc1.

What is the InChIKey of 2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?

The InChIKey is GETGCJGRUKUIJR-GGPIXSBLSA-N. The full InChI is InChI=1S/C29H30FNO6/c1-18-22(15-26(34)36-19(2)20-6-4-3-5-7-20)27(37-31-18)21-8-9-23(24(30)14-21)28-10-12-29(13-11-28,35-17-28)16-25(32)33/h3-9,14,19H,10-13,15-17H2,1-2H3,(H,32,33)/t19-,28?,29?/m1/s1.

What are the key properties of 2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid?

2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid has a molecular weight of 507.56 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-fluoro-4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid is sourced from PubChem (CID 158234143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).