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

C25H32FNO4 — CID 46701828

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

3-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (PubChem CID 46701828) has the molecular formula C25H32FNO4 and a molecular weight of 429.53 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
• PubChem CID: 46701828
• Molecular Formula: C25H32FNO4
• Molecular Weight: 429.53 g/mol
• Exact Mass: 429.23
• IUPAC Name: 3-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
• SMILES: Cc1ccc(C[C@@H]2CCN2C[C@@H](O)CO[C@H](C)c2ccccc2CCC(=O)O)cc1F
• InChI: InChI=1S/C25H32FNO4/c1-17-7-8-19(14-24(17)26)13-21-11-12-27(21)15-22(28)16-31-18(2)23-6-4-3-5-20(23)9-10-25(29)30/h3-8,14,18,21-22,28H,9-13,15-16H2,1-2H3,(H,29,30)/t18-,21+,22-/m1/s1
• InChIKey: CHAZFONYKUXVBG-BVYCBKJFSA-N
• XLogP: 3.91
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.53
LogP ≤ 5	3.91
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-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?

The IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (CID 46701828) is 3-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is Cc1ccc(C[C@@H]2CCN2C[C@@H](O)CO[C@H](C)c2ccccc2CCC(=O)O)cc1F.

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

The InChIKey is CHAZFONYKUXVBG-BVYCBKJFSA-N. The full InChI is InChI=1S/C25H32FNO4/c1-17-7-8-19(14-24(17)26)13-21-11-12-27(21)15-22(28)16-31-18(2)23-6-4-3-5-20(23)9-10-25(29)30/h3-8,14,18,21-22,28H,9-13,15-16H2,1-2H3,(H,29,30)/t18-,21+,22-/m1/s1.

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

3-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid has a molecular weight of 429.53 g/mol, XLogP of 3.91, 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-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 46701828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).