4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid

C31H42N2O5 — CID 22322694

About 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid (PubChem CID 22322694) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 22322694
• Molecular Formula: C31H42N2O5
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.31
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCCc1ccccc1
• InChI: InChI=1S/C31H42N2O5/c1-3-5-17-32(18-6-4-2)29(34)21-33-20-25(24-15-16-27-28(19-24)38-22-37-27)30(31(35)36)26(33)14-10-13-23-11-8-7-9-12-23/h7-9,11-12,15-16,19,25-26,30H,3-6,10,13-14,17-18,20-22H2,1-2H3,(H,35,36)
• InChIKey: ZHHRYMPMSOAUKV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid (CID 22322694) is 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCCc1ccccc1.

What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is ZHHRYMPMSOAUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-3-5-17-32(18-6-4-2)29(34)21-33-20-25(24-15-16-27-28(19-24)38-22-37-27)30(31(35)36)26(33)14-10-13-23-11-8-7-9-12-23/h7-9,11-12,15-16,19,25-26,30H,3-6,10,13-14,17-18,20-22H2,1-2H3,(H,35,36).

What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid?

4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 522.69 g/mol, XLogP of 5.34, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).