(2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid

C24H23F3N2O4 — CID 145482293

About (2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid

(2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 145482293) has the molecular formula C24H23F3N2O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is (2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 145482293
• Molecular Formula: C24H23F3N2O4
• Molecular Weight: 460.45 g/mol
• Exact Mass: 460.16
• IUPAC Name: (2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@H]1CCCN1Cc1cccc(OCCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C24H23F3N2O4/c25-24(26,27)18-8-6-17(7-9-18)22-28-19(15-33-22)10-12-32-20-4-1-3-16(13-20)14-29-11-2-5-21(29)23(30)31/h1,3-4,6-9,13,15,21H,2,5,10-12,14H2,(H,30,31)/t21-/m1/s1
• InChIKey: WWYIRZIOVPKZNT-OAQYLSRUSA-N
• XLogP: 5.03
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.45
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 145482293) is (2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1Cc1cccc(OCCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1.

What is the InChIKey of (2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is WWYIRZIOVPKZNT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23F3N2O4/c25-24(26,27)18-8-6-17(7-9-18)22-28-19(15-33-22)10-12-32-20-4-1-3-16(13-20)14-29-11-2-5-21(29)23(30)31/h1,3-4,6-9,13,15,21H,2,5,10-12,14H2,(H,30,31)/t21-/m1/s1.

What are the key properties of (2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 460.45 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[3-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 145482293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).