1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide

C₂₃H₂₅N₃O₅ — CID 4906200

About 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 4906200) has the molecular formula C₂₃H₂₅N₃O₅ and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 4906200
• Molecular Formula: C₂₃H₂₅N₃O₅
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.18
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
• SMILES: CC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC(C)c1ccccc1
• InChI: InChI=1S/C23H25N3O5/c1-14(16-6-4-3-5-7-16)24-22(28)15(2)25-23(29)17-10-21(27)26(12-17)18-8-9-19-20(11-18)31-13-30-19/h3-9,11,14-15,17H,10,12-13H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: GIZURLKMNRNZAP-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide (CID 4906200) is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide is CC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC(C)c1ccccc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is GIZURLKMNRNZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-14(16-6-4-3-5-7-16)24-22(28)15(2)25-23(29)17-10-21(27)26(12-17)18-8-9-19-20(11-18)31-13-30-19/h3-9,11,14-15,17H,10,12-13H2,1-2H3,(H,24,28)(H,25,29).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide?

1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 4906200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4906200 — identifiers, structure, computed properties (public domain)

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