(2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide

C21H20N2O6 — CID 7083406

About (2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide

(2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide (PubChem CID 7083406) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 7083406
• Molecular Formula: C21H20N2O6
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.13
• IUPAC Name: (2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(NC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3ccccc32)cc1OC
• InChI: InChI=1S/C21H20N2O6/c1-27-16-9-7-12(11-17(16)28-2)22-19(25)15-8-10-18(24)23(15)20-13-5-3-4-6-14(13)21(26)29-20/h3-7,9,11,15,20H,8,10H2,1-2H3,(H,22,25)/t15-,20+/m0/s1
• InChIKey: YMDVKYXTZJPBLT-MGPUTAFESA-N
• XLogP: 2.50
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide (CID 7083406) is (2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide is COc1ccc(NC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3ccccc32)cc1OC.

What is the InChIKey of (2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is YMDVKYXTZJPBLT-MGPUTAFESA-N. The full InChI is InChI=1S/C21H20N2O6/c1-27-16-9-7-12(11-17(16)28-2)22-19(25)15-8-10-18(24)23(15)20-13-5-3-4-6-14(13)21(26)29-20/h3-7,9,11,15,20H,8,10H2,1-2H3,(H,22,25)/t15-,20+/m0/s1.

What are the key properties of (2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide?

(2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 7083406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).