2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

C20H19N3O5 — CID 4985476

About 2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (PubChem CID 4985476) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• PubChem CID: 4985476
• Molecular Formula: C20H19N3O5
• Molecular Weight: 381.39 g/mol
• Exact Mass: 381.13
• IUPAC Name: 2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• SMILES: COc1cccc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2CC(N)=O)c1
• InChI: InChI=1S/C20H19N3O5/c1-27-14-9-5-6-12(10-14)17-16-18(28-22(17)11-15(21)24)20(26)23(19(16)25)13-7-3-2-4-8-13/h2-10,16-18H,11H2,1H3,(H2,21,24)
• InChIKey: BFSUZJAORRMHRM-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 102.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.39
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The IUPAC name of 2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (CID 4985476) is 2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

What is the SMILES notation for 2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The canonical SMILES for 2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is COc1cccc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2CC(N)=O)c1.

What is the InChIKey of 2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The InChIKey is BFSUZJAORRMHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-27-14-9-5-6-12(10-14)17-16-18(28-22(17)11-15(21)24)20(26)23(19(16)25)13-7-3-2-4-8-13/h2-10,16-18H,11H2,1H3,(H2,21,24).

What are the key properties of 2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide has a molecular weight of 381.39 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is sourced from PubChem (CID 4985476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).