4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

C31H36FNO5 — CID 46932847

About 4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 46932847) has the molecular formula C31H36FNO5 and a molecular weight of 521.63 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
• PubChem CID: 46932847
• Molecular Formula: C31H36FNO5
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.26
• IUPAC Name: 4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
• SMILES: Cc1ccc(C[C@@H]2[C@@H](O)CCN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F
• InChI: InChI=1S/C31H36FNO5/c1-19-8-9-22(15-28(19)32)16-29-30(35)12-13-33(29)17-24(34)18-38-21(3)26-6-4-5-7-27(26)23-10-11-25(31(36)37)20(2)14-23/h4-11,14-15,21,24,29-30,34-35H,12-13,16-18H2,1-3H3,(H,36,37)/t21-,24-,29-,30+/m1/s1
• InChIKey: BQZISMGOQZHTQH-SOVVWBNOSA-N
• XLogP: 4.92
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 46932847) is 4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?

The canonical SMILES for 4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1ccc(C[C@@H]2[C@@H](O)CCN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F.

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

The InChIKey is BQZISMGOQZHTQH-SOVVWBNOSA-N. The full InChI is InChI=1S/C31H36FNO5/c1-19-8-9-22(15-28(19)32)16-29-30(35)12-13-33(29)17-24(34)18-38-21(3)26-6-4-5-7-27(26)23-10-11-25(31(36)37)20(2)14-23/h4-11,14-15,21,24,29-30,34-35H,12-13,16-18H2,1-3H3,(H,36,37)/t21-,24-,29-,30+/m1/s1.

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

4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 521.63 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 46932847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).