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

C25H21Cl2NO4 — CID 53258008

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-[(3-chlorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53258008) has the molecular formula C25H21Cl2NO4 and a molecular weight of 470.35 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-[(3-chlorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-(2-chlorophenyl)-1-[4-[(3-chlorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 53258008
• Molecular Formula: C25H21Cl2NO4
• Molecular Weight: 470.35 g/mol
• Exact Mass: 469.08
• IUPAC Name: (2S,5R)-5-(2-chlorophenyl)-1-[4-[(3-chlorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(OCc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C25H21Cl2NO4/c26-18-5-3-4-16(14-18)15-32-19-10-8-17(9-11-19)24(29)28-22(12-13-23(28)25(30)31)20-6-1-2-7-21(20)27/h1-11,14,22-23H,12-13,15H2,(H,30,31)/t22-,23+/m1/s1
• InChIKey: AJFXERNQHCTKTM-PKTZIBPZSA-N
• XLogP: 6.00
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.35
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[(3-chlorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid (CID 53258008) is (2S,5R)-5-(2-chlorophenyl)-1-[4-[(3-chlorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-[(3-chlorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(OCc2cccc(Cl)c2)cc1.

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

The InChIKey is AJFXERNQHCTKTM-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H21Cl2NO4/c26-18-5-3-4-16(14-18)15-32-19-10-8-17(9-11-19)24(29)28-22(12-13-23(28)25(30)31)20-6-1-2-7-21(20)27/h1-11,14,22-23H,12-13,15H2,(H,30,31)/t22-,23+/m1/s1.

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-[(3-chlorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 470.35 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-[(3-chlorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53258008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).