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

C30H34FNO4 — CID 46932279

IUPAC3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
SMILESCc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2cccc(C(=O)O)c2)cc1F
InChIInChI=1S/C30H34FNO4/c1-20-12-13-22(16-29(20)31)15-25-9-6-14-32(25)18-26(33)19-36-21(2)27-10-3-4-11-28(27)23-7-5-8-24(17-23)30(34)35/h3-5,7-8,10-13,16-17,21,25-26,33H,6,9,14-15,18-19H2,1-2H3,(H,34,35)/t21-,25+,26-/m1/s1
InChIKeyCHQJUAYBOCYFBJ-QGUKFAFCSA-N
MW491.60 g/mol
LogP5.64
Rot. Bonds10

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

3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid (PubChem CID 46932279) has the molecular formula C30H34FNO4 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
PubChem CID46932279
Molecular FormulaC30H34FNO4
Molecular Weight491.60 g/mol
Exact Mass491.25
IUPAC Name3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
SMILESCc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2cccc(C(=O)O)c2)cc1F
InChIInChI=1S/C30H34FNO4/c1-20-12-13-22(16-29(20)31)15-25-9-6-14-32(25)18-26(33)19-36-21(2)27-10-3-4-11-28(27)23-7-5-8-24(17-23)30(34)35/h3-5,7-8,10-13,16-17,21,25-26,33H,6,9,14-15,18-19H2,1-2H3,(H,34,35)/t21-,25+,26-/m1/s1
InChIKeyCHQJUAYBOCYFBJ-QGUKFAFCSA-N
XLogP5.64
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 46917559
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4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid
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2'-[1-[(2R)-2-hydroxy-3-[[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino]propoxy]ethyl]biphenyl-4-carboxylic acid
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2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate
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4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
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4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-methylbenzoic acid
CID 77105310
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-methylphenyl]-3-methylbenzoic acid
CID 77105312
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-fluorophenyl]-3-(trifluoromethyl)benzoic acid
CID 77105691
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-fluorophenyl]-3-(trifluoromethyl)benzoic acid
CID 77107911
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid
CID 90317171

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]ethyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid (CID 46932279) is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic 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]ethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid is Cc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2cccc(C(=O)O)c2)cc1F.
What is the InChIKey of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid?
The InChIKey is CHQJUAYBOCYFBJ-QGUKFAFCSA-N. The full InChI is InChI=1S/C30H34FNO4/c1-20-12-13-22(16-29(20)31)15-25-9-6-14-32(25)18-26(33)19-36-21(2)27-10-3-4-11-28(27)23-7-5-8-24(17-23)30(34)35/h3-5,7-8,10-13,16-17,21,25-26,33H,6,9,14-15,18-19H2,1-2H3,(H,34,35)/t21-,25+,26-/m1/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]ethyl]phenyl]benzoic acid?
3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid has a molecular weight of 491.60 g/mol, XLogP of 5.64, 10 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]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46932279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).