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

C27H35Cl2NO4 — CID 70867665

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

3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2R)-2-[2-(3-chloro-4-methylphenyl)ethyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (PubChem CID 70867665) has the molecular formula C27H35Cl2NO4 and a molecular weight of 508.49 g/mol. Its IUPAC name is 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2R)-2-[2-(3-chloro-4-methylphenyl)ethyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2R)-2-[2-(3-chloro-4-methylphenyl)ethyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
• PubChem CID: 70867665
• Molecular Formula: C27H35Cl2NO4
• Molecular Weight: 508.49 g/mol
• Exact Mass: 507.19
• IUPAC Name: 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2R)-2-[2-(3-chloro-4-methylphenyl)ethyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
• SMILES: Cc1ccc(CC[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cccc(Cl)c2CCC(=O)O)cc1Cl
• InChI: InChI=1S/C27H35Cl2NO4/c1-18-8-9-20(15-26(18)29)10-11-21-5-4-14-30(21)16-22(31)17-34-19(2)23-6-3-7-25(28)24(23)12-13-27(32)33/h3,6-9,15,19,21-22,31H,4-5,10-14,16-17H2,1-2H3,(H,32,33)/t19-,21+,22-/m1/s1
• InChIKey: PEPGTVOFCNIYFQ-BAGYTPMASA-N
• XLogP: 5.85
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2R)-2-[2-(3-chloro-4-methylphenyl)ethyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?

The IUPAC name of 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2R)-2-[2-(3-chloro-4-methylphenyl)ethyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (CID 70867665) is 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2R)-2-[2-(3-chloro-4-methylphenyl)ethyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2R)-2-[2-(3-chloro-4-methylphenyl)ethyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?

The canonical SMILES for 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2R)-2-[2-(3-chloro-4-methylphenyl)ethyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is Cc1ccc(CC[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cccc(Cl)c2CCC(=O)O)cc1Cl.

What is the InChIKey of 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2R)-2-[2-(3-chloro-4-methylphenyl)ethyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?

The InChIKey is PEPGTVOFCNIYFQ-BAGYTPMASA-N. The full InChI is InChI=1S/C27H35Cl2NO4/c1-18-8-9-20(15-26(18)29)10-11-21-5-4-14-30(21)16-22(31)17-34-19(2)23-6-3-7-25(28)24(23)12-13-27(32)33/h3,6-9,15,19,21-22,31H,4-5,10-14,16-17H2,1-2H3,(H,32,33)/t19-,21+,22-/m1/s1.

What are the key properties of 3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2R)-2-[2-(3-chloro-4-methylphenyl)ethyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?

3-[2-chloro-6-[(1R)-1-[(2R)-3-[(2R)-2-[2-(3-chloro-4-methylphenyl)ethyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid has a molecular weight of 508.49 g/mol, XLogP of 5.85, 12 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-[(2R)-2-[2-(3-chloro-4-methylphenyl)ethyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 70867665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).