3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid

C26H33ClFNO4 — CID 46701830

IUPAC3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
SMILESCc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cccc(Cl)c2CCC(=O)O)cc1F
InChIInChI=1S/C26H33ClFNO4/c1-17-8-9-19(14-25(17)28)13-20-5-4-12-29(20)15-21(30)16-33-18(2)22-6-3-7-24(27)23(22)10-11-26(31)32/h3,6-9,14,18,20-21,30H,4-5,10-13,15-16H2,1-2H3,(H,31,32)/t18-,20+,21-/m1/s1
InChIKeyCJSHFBCSRHIQOC-HLAWJBBLSA-N
MW478.00 g/mol
LogP4.95
Rot. Bonds11

About 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid

3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (PubChem CID 46701830) has the molecular formula C26H33ClFNO4 and a molecular weight of 478.00 g/mol. Its IUPAC name is 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
PubChem CID46701830
Molecular FormulaC26H33ClFNO4
Molecular Weight478.00 g/mol
Exact Mass477.21
IUPAC Name3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
SMILESCc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cccc(Cl)c2CCC(=O)O)cc1F
InChIInChI=1S/C26H33ClFNO4/c1-17-8-9-19(14-25(17)28)13-20-5-4-12-29(20)15-21(30)16-33-18(2)22-6-3-7-24(27)23(22)10-11-26(31)32/h3,6-9,14,18,20-21,30H,4-5,10-13,15-16H2,1-2H3,(H,31,32)/t18-,20+,21-/m1/s1
InChIKeyCJSHFBCSRHIQOC-HLAWJBBLSA-N
XLogP4.95
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (CID 46701830) is 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is Cc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cccc(Cl)c2CCC(=O)O)cc1F.
What is the InChIKey of 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?
The InChIKey is CJSHFBCSRHIQOC-HLAWJBBLSA-N. The full InChI is InChI=1S/C26H33ClFNO4/c1-17-8-9-19(14-25(17)28)13-20-5-4-12-29(20)15-21(30)16-33-18(2)22-6-3-7-24(27)23(22)10-11-26(31)32/h3,6-9,14,18,20-21,30H,4-5,10-13,15-16H2,1-2H3,(H,31,32)/t18-,20+,21-/m1/s1.
What are the key properties of 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?
3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid has a molecular weight of 478.00 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 46701830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).