4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid

C23H24Cl2F2N2O3 — CID 123563538

About 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid

4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid (PubChem CID 123563538) has the molecular formula C23H24Cl2F2N2O3 and a molecular weight of 485.36 g/mol. Its IUPAC name is 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid
• PubChem CID: 123563538
• Molecular Formula: C23H24Cl2F2N2O3
• Molecular Weight: 485.36 g/mol
• Exact Mass: 484.11
• IUPAC Name: 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)CC1N(C=O)C(C(=O)O)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C23H24Cl2F2N2O3/c1-22(2,3)10-17-23(28,14-8-7-12(24)9-16(14)26)18(20(21(31)32)29(17)11-30)13-5-4-6-15(25)19(13)27/h4-9,11,17-18,20H,10,28H2,1-3H3,(H,31,32)
• InChIKey: AJZZRSKKBAQDCV-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.36
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid?

The IUPAC name of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid (CID 123563538) is 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid?

The canonical SMILES for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid is CC(C)(C)CC1N(C=O)C(C(=O)O)C(c2cccc(Cl)c2F)C1(N)c1ccc(Cl)cc1F.

What is the InChIKey of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid?

The InChIKey is AJZZRSKKBAQDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2F2N2O3/c1-22(2,3)10-17-23(28,14-8-7-12(24)9-16(14)26)18(20(21(31)32)29(17)11-30)13-5-4-6-15(25)19(13)27/h4-9,11,17-18,20H,10,28H2,1-3H3,(H,31,32).

What are the key properties of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid?

4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid has a molecular weight of 485.36 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123563538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).