methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

About methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 847966) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Name	methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID	847966
Molecular Formula	C16H15N3O5
Molecular Weight	329.31 g/mol
Exact Mass	329.10
IUPAC Name	methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILES	COC(=O)C1=NN(C(C)=O)[C@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@@H]12
InChI	InChI=1S/C16H15N3O5/c1-8-5-4-6-10(7-8)18-14(21)11-12(16(23)24-3)17-19(9(2)20)13(11)15(18)22/h4-7,11,13H,1-3H3/t11-,13+/m0/s1
InChIKey	DVQBEULFVAMJSG-WCQYABFASA-N
XLogP	0.24
TPSA	96.35 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.31
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 847966) is methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

What is the SMILES notation for methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The canonical SMILES for methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN(C(C)=O)[C@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@@H]12.

What is the InChIKey of methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The InChIKey is DVQBEULFVAMJSG-WCQYABFASA-N. The full InChI is InChI=1S/C16H15N3O5/c1-8-5-4-6-10(7-8)18-14(21)11-12(16(23)24-3)17-19(9(2)20)13(11)15(18)22/h4-7,11,13H,1-3H3/t11-,13+/m0/s1.

What are the key properties of methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 847966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).