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

C27H36ClNO4 — CID 58581108

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

3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]propanoic acid (PubChem CID 58581108) has the molecular formula C27H36ClNO4 and a molecular weight of 474.04 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]propanoic acid
• PubChem CID: 58581108
• Molecular Formula: C27H36ClNO4
• Molecular Weight: 474.04 g/mol
• Exact Mass: 473.23
• IUPAC Name: 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]propanoic acid
• SMILES: Cc1ccc([C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2ccc(C)c(Cl)c2)c(CCC(=O)O)c1
• InChI: InChI=1S/C27H36ClNO4/c1-18-6-10-25(22(13-18)9-11-27(31)32)20(3)33-17-24(30)16-29-12-4-5-23(29)14-21-8-7-19(2)26(28)15-21/h6-8,10,13,15,20,23-24,30H,4-5,9,11-12,14,16-17H2,1-3H3,(H,31,32)/t20-,23+,24-/m1/s1
• InChIKey: NZMYNJBVMBZFOX-FGCOXFRFSA-N
• XLogP: 5.12
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.04
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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]ethyl]-5-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]ethyl]-5-methylphenyl]propanoic acid (CID 58581108) is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-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]ethyl]-5-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]ethyl]-5-methylphenyl]propanoic acid is Cc1ccc([C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2ccc(C)c(Cl)c2)c(CCC(=O)O)c1.

What is the InChIKey of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]propanoic acid?

The InChIKey is NZMYNJBVMBZFOX-FGCOXFRFSA-N. The full InChI is InChI=1S/C27H36ClNO4/c1-18-6-10-25(22(13-18)9-11-27(31)32)20(3)33-17-24(30)16-29-12-4-5-23(29)14-21-8-7-19(2)26(28)15-21/h6-8,10,13,15,20,23-24,30H,4-5,9,11-12,14,16-17H2,1-3H3,(H,31,32)/t20-,23+,24-/m1/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]ethyl]-5-methylphenyl]propanoic acid?

3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]propanoic acid has a molecular weight of 474.04 g/mol, XLogP of 5.12, 11 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]ethyl]-5-methylphenyl]propanoic acid is sourced from PubChem (CID 58581108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).