4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

C30H34FNO4 — CID 46932187

IUPAC4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2cccc(F)c2)ccc1C(=O)O
InChIInChI=1S/C30H34FNO4/c1-20-15-23(12-13-27(20)30(34)35)29-11-4-3-10-28(29)21(2)36-19-26(33)18-32-14-6-9-25(32)17-22-7-5-8-24(31)16-22/h3-5,7-8,10-13,15-16,21,25-26,33H,6,9,14,17-19H2,1-2H3,(H,34,35)/t21-,25+,26-/m1/s1
InChIKeyXFPGEQPMEWTRFU-QGUKFAFCSA-N
MW491.60 g/mol
LogP5.64
Rot. Bonds10

About 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 46932187) has the molecular formula C30H34FNO4 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
PubChem CID46932187
Molecular FormulaC30H34FNO4
Molecular Weight491.60 g/mol
Exact Mass491.25
IUPAC Name4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2cccc(F)c2)ccc1C(=O)O
InChIInChI=1S/C30H34FNO4/c1-20-15-23(12-13-27(20)30(34)35)29-11-4-3-10-28(29)21(2)36-19-26(33)18-32-14-6-9-25(32)17-22-7-5-8-24(31)16-22/h3-5,7-8,10-13,15-16,21,25-26,33H,6,9,14,17-19H2,1-2H3,(H,34,35)/t21-,25+,26-/m1/s1
InChIKeyXFPGEQPMEWTRFU-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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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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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 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 46932187) is 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2cccc(F)c2)ccc1C(=O)O.
What is the InChIKey of 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The InChIKey is XFPGEQPMEWTRFU-QGUKFAFCSA-N. The full InChI is InChI=1S/C30H34FNO4/c1-20-15-23(12-13-27(20)30(34)35)29-11-4-3-10-28(29)21(2)36-19-26(33)18-32-14-6-9-25(32)17-22-7-5-8-24(31)16-22/h3-5,7-8,10-13,15-16,21,25-26,33H,6,9,14,17-19H2,1-2H3,(H,34,35)/t21-,25+,26-/m1/s1.
What are the key properties of 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic 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 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 46932187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).