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

C32H38FNO4 — CID 58581178

IUPAC3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
SMILESCc1ccc(C[C@@H]2C[C@@H](c3ccccc3)CN2C[C@@H](O)CO[C@H](C)c2ccccc2CCC(=O)O)cc1F
InChIInChI=1S/C32H38FNO4/c1-22-12-13-24(17-31(22)33)16-28-18-27(25-8-4-3-5-9-25)19-34(28)20-29(35)21-38-23(2)30-11-7-6-10-26(30)14-15-32(36)37/h3-13,17,23,27-29,35H,14-16,18-21H2,1-2H3,(H,36,37)/t23-,27-,28-,29-/m1/s1
InChIKeySJNPDFOUUSIBOT-JGZPXTCXSA-N
MW519.66 g/mol
LogP5.69
Rot. Bonds12

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

3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (PubChem CID 58581178) has the molecular formula C32H38FNO4 and a molecular weight of 519.66 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
PubChem CID58581178
Molecular FormulaC32H38FNO4
Molecular Weight519.66 g/mol
Exact Mass519.28
IUPAC Name3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
SMILESCc1ccc(C[C@@H]2C[C@@H](c3ccccc3)CN2C[C@@H](O)CO[C@H](C)c2ccccc2CCC(=O)O)cc1F
InChIInChI=1S/C32H38FNO4/c1-22-12-13-24(17-31(22)33)16-28-18-27(25-8-4-3-5-9-25)19-34(28)20-29(35)21-38-23(2)30-11-7-6-10-26(30)14-15-32(36)37/h3-13,17,23,27-29,35H,14-16,18-21H2,1-2H3,(H,36,37)/t23-,27-,28-,29-/m1/s1
InChIKeySJNPDFOUUSIBOT-JGZPXTCXSA-N
XLogP5.69
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (CID 58581178) is 3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is Cc1ccc(C[C@@H]2C[C@@H](c3ccccc3)CN2C[C@@H](O)CO[C@H](C)c2ccccc2CCC(=O)O)cc1F.
What is the InChIKey of 3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?
The InChIKey is SJNPDFOUUSIBOT-JGZPXTCXSA-N. The full InChI is InChI=1S/C32H38FNO4/c1-22-12-13-24(17-31(22)33)16-28-18-27(25-8-4-3-5-9-25)19-34(28)20-29(35)21-38-23(2)30-11-7-6-10-26(30)14-15-32(36)37/h3-13,17,23,27-29,35H,14-16,18-21H2,1-2H3,(H,36,37)/t23-,27-,28-,29-/m1/s1.
What are the key properties of 3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?
3-[2-[(1R)-1-[(2R)-3-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid has a molecular weight of 519.66 g/mol, XLogP of 5.69, 12 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-[(2S,4S)-2-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 58581178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).