3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid

C26H31F2NO4 — CID 67492088

About 3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid

3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid (PubChem CID 67492088) has the molecular formula C26H31F2NO4 and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid
• PubChem CID: 67492088
• Molecular Formula: C26H31F2NO4
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.22
• IUPAC Name: 3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid
• SMILES: Cc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cccc(F)c2C=CC(=O)O)cc1F
• InChI: InChI=1S/C26H31F2NO4/c1-17-8-9-19(14-25(17)28)13-20-5-4-12-29(20)15-21(30)16-33-18(2)22-6-3-7-24(27)23(22)10-11-26(31)32/h3,6-11,14,18,20-21,30H,4-5,12-13,15-16H2,1-2H3,(H,31,32)/t18-,20+,21-/m1/s1
• InChIKey: CEEBQRLOFKJPOE-HLAWJBBLSA-N
• XLogP: 4.52
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid (CID 67492088) is 3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid is Cc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cccc(F)c2C=CC(=O)O)cc1F.

What is the InChIKey of 3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid?

The InChIKey is CEEBQRLOFKJPOE-HLAWJBBLSA-N. The full InChI is InChI=1S/C26H31F2NO4/c1-17-8-9-19(14-25(17)28)13-20-5-4-12-29(20)15-21(30)16-33-18(2)22-6-3-7-24(27)23(22)10-11-26(31)32/h3,6-11,14,18,20-21,30H,4-5,12-13,15-16H2,1-2H3,(H,31,32)/t18-,20+,21-/m1/s1.

What are the key properties of 3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid?

3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid has a molecular weight of 459.53 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67492088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).