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

C25H31ClFNO4 — CID 58580676

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

3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (PubChem CID 58580676) has the molecular formula C25H31ClFNO4 and a molecular weight of 463.98 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
• PubChem CID: 58580676
• Molecular Formula: C25H31ClFNO4
• Molecular Weight: 463.98 g/mol
• Exact Mass: 463.19
• IUPAC Name: 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
• SMILES: C[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(F)c(Cl)c1)c1ccccc1CCC(=O)O
• InChI: InChI=1S/C25H31ClFNO4/c1-17(22-7-3-2-5-19(22)9-11-25(30)31)32-16-21(29)15-28-12-4-6-20(28)13-18-8-10-24(27)23(26)14-18/h2-3,5,7-8,10,14,17,20-21,29H,4,6,9,11-13,15-16H2,1H3,(H,30,31)/t17-,20+,21-/m1/s1
• InChIKey: SILSINXFAJUFQH-JRGCBEDISA-N
• XLogP: 4.64
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.98
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (CID 58580676) is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is C[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(F)c(Cl)c1)c1ccccc1CCC(=O)O.

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

The InChIKey is SILSINXFAJUFQH-JRGCBEDISA-N. The full InChI is InChI=1S/C25H31ClFNO4/c1-17(22-7-3-2-5-19(22)9-11-25(30)31)32-16-21(29)15-28-12-4-6-20(28)13-18-8-10-24(27)23(26)14-18/h2-3,5,7-8,10,14,17,20-21,29H,4,6,9,11-13,15-16H2,1H3,(H,30,31)/t17-,20+,21-/m1/s1.

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

3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid has a molecular weight of 463.98 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 58580676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).