(2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

C25H23ClN2O5 — CID 67258080

About (2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67258080) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 67258080
• Molecular Formula: C25H23ClN2O5
• Molecular Weight: 466.92 g/mol
• Exact Mass: 466.13
• IUPAC Name: (2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1cc(OC)c(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cn1
• InChI: InChI=1S/C25H23ClN2O5/c1-32-22-13-23(33-2)27-14-18(22)15-7-9-16(10-8-15)24(29)28-20(11-12-21(28)25(30)31)17-5-3-4-6-19(17)26/h3-10,13-14,20-21H,11-12H2,1-2H3,(H,30,31)/t20-,21+/m1/s1
• InChIKey: RFESHSALLZWCLB-RTWAWAEBSA-N
• XLogP: 4.85
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.92
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67258080) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1cc(OC)c(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cn1.

What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is RFESHSALLZWCLB-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-32-22-13-23(33-2)27-14-18(22)15-7-9-16(10-8-15)24(29)28-20(11-12-21(28)25(30)31)17-5-3-4-6-19(17)26/h3-10,13-14,20-21H,11-12H2,1-2H3,(H,30,31)/t20-,21+/m1/s1.

What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?

(2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 466.92 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67258080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).