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

C19H17N3O6 — CID 3702008

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

2-[3-(3,4-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (PubChem CID 3702008) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-[3-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• PubChem CID: 3702008
• Molecular Formula: C19H17N3O6
• Molecular Weight: 383.36 g/mol
• Exact Mass: 383.11
• IUPAC Name: 2-[3-(3,4-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• SMILES: NC(=O)CN1OC2C(=O)N(c3ccccc3)C(=O)C2C1c1ccc(O)c(O)c1
• InChI: InChI=1S/C19H17N3O6/c20-14(25)9-21-16(10-6-7-12(23)13(24)8-10)15-17(28-21)19(27)22(18(15)26)11-4-2-1-3-5-11/h1-8,15-17,23-24H,9H2,(H2,20,25)
• InChIKey: QVRWDGVXUPVUTO-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 133.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.36
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (CID 3702008) is 2-[3-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is NC(=O)CN1OC2C(=O)N(c3ccccc3)C(=O)C2C1c1ccc(O)c(O)c1.

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

The InChIKey is QVRWDGVXUPVUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c20-14(25)9-21-16(10-6-7-12(23)13(24)8-10)15-17(28-21)19(27)22(18(15)26)11-4-2-1-3-5-11/h1-8,15-17,23-24H,9H2,(H2,20,25).

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

2-[3-(3,4-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide has a molecular weight of 383.36 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is sourced from PubChem (CID 3702008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).