4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid

C24H28N2O6 — CID 18417406

About 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 18417406) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 18417406
• Molecular Formula: C24H28N2O6
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.19
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2CC(=O)NC(C)C)cc1
• InChI: InChI=1S/C24H28N2O6/c1-14(2)25-21(27)12-26-11-18(16-6-9-19-20(10-16)32-13-31-19)22(24(28)29)23(26)15-4-7-17(30-3)8-5-15/h4-10,14,18,22-23H,11-13H2,1-3H3,(H,25,27)(H,28,29)
• InChIKey: PUYJMLZGDKVSER-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	2.79
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)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid (CID 18417406) is 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid is COc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2CC(=O)NC(C)C)cc1.

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

The InChIKey is PUYJMLZGDKVSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-14(2)25-21(27)12-26-11-18(16-6-9-19-20(10-16)32-13-31-19)22(24(28)29)23(26)15-4-7-17(30-3)8-5-15/h4-10,14,18,22-23H,11-13H2,1-3H3,(H,25,27)(H,28,29).

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

4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 2.79, 7 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)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18417406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).