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

C32H38FNO5 — CID 46932755

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

4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 46932755) has the molecular formula C32H38FNO5 and a molecular weight of 535.66 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-methoxypyrrolidin-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-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
• PubChem CID: 46932755
• Molecular Formula: C32H38FNO5
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.27
• IUPAC Name: 4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
• SMILES: CO[C@H]1CCN(C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)[C@@H]1Cc1ccc(C)c(F)c1
• InChI: InChI=1S/C32H38FNO5/c1-20-9-10-23(16-29(20)33)17-30-31(38-4)13-14-34(30)18-25(35)19-39-22(3)27-7-5-6-8-28(27)24-11-12-26(32(36)37)21(2)15-24/h5-12,15-16,22,25,30-31,35H,13-14,17-19H2,1-4H3,(H,36,37)/t22-,25-,30-,31+/m1/s1
• InChIKey: KSLSQDPNVQKOQZ-GRGSOZOFSA-N
• XLogP: 5.58
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
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-methoxypyrrolidin-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-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 46932755) is 4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-methoxypyrrolidin-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-methoxypyrrolidin-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-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is CO[C@H]1CCN(C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)[C@@H]1Cc1ccc(C)c(F)c1.

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

The InChIKey is KSLSQDPNVQKOQZ-GRGSOZOFSA-N. The full InChI is InChI=1S/C32H38FNO5/c1-20-9-10-23(16-29(20)33)17-30-31(38-4)13-14-34(30)18-25(35)19-39-22(3)27-7-5-6-8-28(27)24-11-12-26(32(36)37)21(2)15-24/h5-12,15-16,22,25,30-31,35H,13-14,17-19H2,1-4H3,(H,36,37)/t22-,25-,30-,31+/m1/s1.

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

4-[2-[(1R)-1-[(2R)-3-[(2R,3S)-2-[(3-fluoro-4-methylphenyl)methyl]-3-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 535.66 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 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-methoxypyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 46932755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).