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

C28H38ClNO4 — CID 58580754

IUPAC3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methylphenyl]propanoic acid
SMILESCC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(Cl)c1)c1cccc(C)c1CCC(=O)O
InChIInChI=1S/C28H38ClNO4/c1-4-27(25-9-5-7-19(2)24(25)12-13-28(32)33)34-18-23(31)17-30-14-6-8-22(30)15-21-11-10-20(3)26(29)16-21/h5,7,9-11,16,22-23,27,31H,4,6,8,12-15,17-18H2,1-3H3,(H,32,33)/t22-,23+,27+/m0/s1
InChIKeyACIXJLOWXLJKHU-QHWMMSMNSA-N
MW488.07 g/mol
LogP5.51
Rot. Bonds12

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

3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methylphenyl]propanoic acid (PubChem CID 58580754) has the molecular formula C28H38ClNO4 and a molecular weight of 488.07 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methylphenyl]propanoic acid
PubChem CID58580754
Molecular FormulaC28H38ClNO4
Molecular Weight488.07 g/mol
Exact Mass487.25
IUPAC Name3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methylphenyl]propanoic acid
SMILESCC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(Cl)c1)c1cccc(C)c1CCC(=O)O
InChIInChI=1S/C28H38ClNO4/c1-4-27(25-9-5-7-19(2)24(25)12-13-28(32)33)34-18-23(31)17-30-14-6-8-22(30)15-21-11-10-20(3)26(29)16-21/h5,7,9-11,16,22-23,27,31H,4,6,8,12-15,17-18H2,1-3H3,(H,32,33)/t22-,23+,27+/m0/s1
InChIKeyACIXJLOWXLJKHU-QHWMMSMNSA-N
XLogP5.51
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.07
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methylphenyl]propanoic acid?
The IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methylphenyl]propanoic acid (CID 58580754) is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methylphenyl]propanoic acid?
The canonical SMILES for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methylphenyl]propanoic acid is CC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(Cl)c1)c1cccc(C)c1CCC(=O)O.
What is the InChIKey of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methylphenyl]propanoic acid?
The InChIKey is ACIXJLOWXLJKHU-QHWMMSMNSA-N. The full InChI is InChI=1S/C28H38ClNO4/c1-4-27(25-9-5-7-19(2)24(25)12-13-28(32)33)34-18-23(31)17-30-14-6-8-22(30)15-21-11-10-20(3)26(29)16-21/h5,7,9-11,16,22-23,27,31H,4,6,8,12-15,17-18H2,1-3H3,(H,32,33)/t22-,23+,27+/m0/s1.
What are the key properties of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methylphenyl]propanoic acid?
3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methylphenyl]propanoic acid has a molecular weight of 488.07 g/mol, XLogP of 5.51, 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)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]-6-methylphenyl]propanoic acid is sourced from PubChem (CID 58580754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).