4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid

C32H36N2O6 — CID 23294753

About 4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 23294753) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 23294753
• Molecular Formula: C32H36N2O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.26
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCOc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(C)cc(C)cc2C)cc1
• InChI: InChI=1S/C32H36N2O6/c1-5-12-38-24-9-6-22(7-10-24)31-29(32(36)37)25(23-8-11-26-27(15-23)40-18-39-26)16-34(31)17-28(35)33-30-20(3)13-19(2)14-21(30)4/h6-11,13-15,25,29,31H,5,12,16-18H2,1-4H3,(H,33,35)(H,36,37)
• InChIKey: FGMYJRNBKIXEBR-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid (CID 23294753) is 4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid is CCCOc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(C)cc(C)cc2C)cc1.

What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid?

The InChIKey is FGMYJRNBKIXEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-5-12-38-24-9-6-22(7-10-24)31-29(32(36)37)25(23-8-11-26-27(15-23)40-18-39-26)16-34(31)17-28(35)33-30-20(3)13-19(2)14-21(30)4/h6-11,13-15,25,29,31H,5,12,16-18H2,1-4H3,(H,33,35)(H,36,37).

What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid?

4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 544.65 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 23294753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).