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

C27H34FNO4 — CID 67492236

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

(E)-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]but-3-enoic acid (PubChem CID 67492236) has the molecular formula C27H34FNO4 and a molecular weight of 455.57 g/mol. Its IUPAC name is (E)-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]but-3-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]but-3-enoic acid
• PubChem CID: 67492236
• Molecular Formula: C27H34FNO4
• Molecular Weight: 455.57 g/mol
• Exact Mass: 455.25
• IUPAC Name: (E)-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]but-3-enoic acid
• SMILES: Cc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2ccccc2/C=C/CC(=O)O)cc1F
• InChI: InChI=1S/C27H34FNO4/c1-19-12-13-21(16-26(19)28)15-23-9-6-14-29(23)17-24(30)18-33-20(2)25-10-4-3-7-22(25)8-5-11-27(31)32/h3-5,7-8,10,12-13,16,20,23-24,30H,6,9,11,14-15,17-18H2,1-2H3,(H,31,32)/b8-5+/t20-,23+,24-/m1/s1
• InChIKey: IGFZJZMFKHVUKJ-YEWNGQIJSA-N
• XLogP: 4.77
• 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	455.57
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (E)-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]but-3-enoic acid (CID 67492236) is (E)-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]but-3-enoic acid.

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

The canonical SMILES for (E)-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]but-3-enoic acid is Cc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2ccccc2/C=C/CC(=O)O)cc1F.

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

The InChIKey is IGFZJZMFKHVUKJ-YEWNGQIJSA-N. The full InChI is InChI=1S/C27H34FNO4/c1-19-12-13-21(16-26(19)28)15-23-9-6-14-29(23)17-24(30)18-33-20(2)25-10-4-3-7-22(25)8-5-11-27(31)32/h3-5,7-8,10,12-13,16,20,23-24,30H,6,9,11,14-15,17-18H2,1-2H3,(H,31,32)/b8-5+/t20-,23+,24-/m1/s1.

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

(E)-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]but-3-enoic acid has a molecular weight of 455.57 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]but-3-enoic acid is sourced from PubChem (CID 67492236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).