3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid

C26H32ClF2NO4 — CID 58581143

About 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid

3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (PubChem CID 58581143) has the molecular formula C26H32ClF2NO4 and a molecular weight of 495.99 g/mol. Its IUPAC name is 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
• PubChem CID: 58581143
• Molecular Formula: C26H32ClF2NO4
• Molecular Weight: 495.99 g/mol
• Exact Mass: 495.20
• IUPAC Name: 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
• SMILES: Cc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cc(F)c(Cl)cc2CCC(=O)O)cc1F
• InChI: InChI=1S/C26H32ClF2NO4/c1-16-5-6-18(11-24(16)28)10-20-4-3-9-30(20)14-21(31)15-34-17(2)22-13-25(29)23(27)12-19(22)7-8-26(32)33/h5-6,11-13,17,20-21,31H,3-4,7-10,14-15H2,1-2H3,(H,32,33)/t17-,20+,21-/m1/s1
• InChIKey: FVOZUTCJBXFXQG-JRGCBEDISA-N
• XLogP: 5.09
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.99
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?

The IUPAC name of 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (CID 58581143) is 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?

The canonical SMILES for 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is Cc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cc(F)c(Cl)cc2CCC(=O)O)cc1F.

What is the InChIKey of 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?

The InChIKey is FVOZUTCJBXFXQG-JRGCBEDISA-N. The full InChI is InChI=1S/C26H32ClF2NO4/c1-16-5-6-18(11-24(16)28)10-20-4-3-9-30(20)14-21(31)15-34-17(2)22-13-25(29)23(27)12-19(22)7-8-26(32)33/h5-6,11-13,17,20-21,31H,3-4,7-10,14-15H2,1-2H3,(H,32,33)/t17-,20+,21-/m1/s1.

What are the key properties of 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?

3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid has a molecular weight of 495.99 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 58581143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).