(2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid

C26H21ClN2O4 — CID 139450306

About (2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 139450306) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is (2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 139450306
• Molecular Formula: C26H21ClN2O4
• Molecular Weight: 460.92 g/mol
• Exact Mass: 460.12
• IUPAC Name: (2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(-c2ccc(C(=O)N3C(c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)c(C#N)c1
• InChI: InChI=1S/C26H21ClN2O4/c1-33-19-10-11-20(18(14-19)15-28)16-6-8-17(9-7-16)25(30)29-23(12-13-24(29)26(31)32)21-4-2-3-5-22(21)27/h2-11,14,23-24H,12-13H2,1H3,(H,31,32)/t23?,24-/m0/s1
• InChIKey: MIHYDDKUNYXTJI-CGAIIQECSA-N
• XLogP: 5.32
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.92
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 139450306) is (2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1ccc(-c2ccc(C(=O)N3C(c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)c(C#N)c1.

What is the InChIKey of (2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is MIHYDDKUNYXTJI-CGAIIQECSA-N. The full InChI is InChI=1S/C26H21ClN2O4/c1-33-19-10-11-20(18(14-19)15-28)16-6-8-17(9-7-16)25(30)29-23(12-13-24(29)26(31)32)21-4-2-3-5-22(21)27/h2-11,14,23-24H,12-13H2,1H3,(H,31,32)/t23?,24-/m0/s1.

What are the key properties of (2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?

(2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 460.92 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139450306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).