3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid

C29H40FNO4 — CID 58580969

IUPAC3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid
SMILESCCC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1)c1ccc(C)cc1CCC(=O)O
InChIInChI=1S/C29H40FNO4/c1-4-6-28(26-12-8-20(2)15-23(26)11-13-29(33)34)35-19-25(32)18-31-14-5-7-24(31)16-22-10-9-21(3)27(30)17-22/h8-10,12,15,17,24-25,28,32H,4-7,11,13-14,16,18-19H2,1-3H3,(H,33,34)/t24-,25+,28+/m0/s1
InChIKeyJLALCGPWJKGKSA-BXTSTYNKSA-N
MW485.64 g/mol
LogP5.39
Rot. Bonds13

About 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid

3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid (PubChem CID 58580969) has the molecular formula C29H40FNO4 and a molecular weight of 485.64 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid
PubChem CID58580969
Molecular FormulaC29H40FNO4
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid
SMILESCCC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1)c1ccc(C)cc1CCC(=O)O
InChIInChI=1S/C29H40FNO4/c1-4-6-28(26-12-8-20(2)15-23(26)11-13-29(33)34)35-19-25(32)18-31-14-5-7-24(31)16-22-10-9-21(3)27(30)17-22/h8-10,12,15,17,24-25,28,32H,4-7,11,13-14,16,18-19H2,1-3H3,(H,33,34)/t24-,25+,28+/m0/s1
InChIKeyJLALCGPWJKGKSA-BXTSTYNKSA-N
XLogP5.39
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid?
The IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid (CID 58580969) is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid?
The canonical SMILES for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid is CCC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1)c1ccc(C)cc1CCC(=O)O.
What is the InChIKey of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid?
The InChIKey is JLALCGPWJKGKSA-BXTSTYNKSA-N. The full InChI is InChI=1S/C29H40FNO4/c1-4-6-28(26-12-8-20(2)15-23(26)11-13-29(33)34)35-19-25(32)18-31-14-5-7-24(31)16-22-10-9-21(3)27(30)17-22/h8-10,12,15,17,24-25,28,32H,4-7,11,13-14,16,18-19H2,1-3H3,(H,33,34)/t24-,25+,28+/m0/s1.
What are the key properties of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid?
3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid has a molecular weight of 485.64 g/mol, XLogP of 5.39, 13 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)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]butyl]-5-methylphenyl]propanoic acid is sourced from PubChem (CID 58580969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).