methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C21H22N2O5 — CID 124765412

About methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 124765412) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 124765412
• Molecular Formula: C21H22N2O5
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.15
• IUPAC Name: methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: CC[C@]1(C(=O)OC)N[C@H](c2ccco2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
• InChI: InChI=1S/C21H22N2O5/c1-4-21(20(26)27-3)16-15(17(22-21)14-6-5-11-28-14)18(24)23(19(16)25)13-9-7-12(2)8-10-13/h5-11,15-17,22H,4H2,1-3H3/t15-,16-,17+,21-/m0/s1
• InChIKey: DTNZJRSIQGJGHG-OPOADAIRSA-N
• XLogP: 2.36
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	2.36
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 methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 124765412) is methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

What is the SMILES notation for methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The canonical SMILES for methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CC[C@]1(C(=O)OC)N[C@H](c2ccco2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21.

What is the InChIKey of methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The InChIKey is DTNZJRSIQGJGHG-OPOADAIRSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-4-21(20(26)27-3)16-15(17(22-21)14-6-5-11-28-14)18(24)23(19(16)25)13-9-7-12(2)8-10-13/h5-11,15-17,22H,4H2,1-3H3/t15-,16-,17+,21-/m0/s1.

What are the key properties of methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 124765412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).