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

C26H33ClFNO4 — CID 58580752

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

3-[3-chloro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (PubChem CID 58580752) has the molecular formula C26H33ClFNO4 and a molecular weight of 478.00 g/mol. Its IUPAC name is 3-[3-chloro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
• PubChem CID: 58580752
• Molecular Formula: C26H33ClFNO4
• Molecular Weight: 478.00 g/mol
• Exact Mass: 477.21
• IUPAC Name: 3-[3-chloro-2-[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)COC(C)c2c(Cl)cccc2CCC(=O)O)cc1F
• InChI: InChI=1S/C26H33ClFNO4/c1-17-8-9-19(14-24(17)28)13-21-6-4-12-29(21)15-22(30)16-33-18(2)26-20(10-11-25(31)32)5-3-7-23(26)27/h3,5,7-9,14,18,21-22,30H,4,6,10-13,15-16H2,1-2H3,(H,31,32)/t18?,21-,22+/m0/s1
• InChIKey: AZMNZQKBQTVZEE-LFZQMPOYSA-N
• XLogP: 4.95
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.00
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[3-chloro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (CID 58580752) is 3-[3-chloro-2-[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-[3-chloro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-chloro-2-[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)COC(C)c2c(Cl)cccc2CCC(=O)O)cc1F.

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

The InChIKey is AZMNZQKBQTVZEE-LFZQMPOYSA-N. The full InChI is InChI=1S/C26H33ClFNO4/c1-17-8-9-19(14-24(17)28)13-21-6-4-12-29(21)15-22(30)16-33-18(2)26-20(10-11-25(31)32)5-3-7-23(26)27/h3,5,7-9,14,18,21-22,30H,4,6,10-13,15-16H2,1-2H3,(H,31,32)/t18?,21-,22+/m0/s1.

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

3-[3-chloro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid has a molecular weight of 478.00 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-2-[1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 58580752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).