1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate

C18H20N2O6 — CID 71519267

IUPAC1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1N[C@](C(=O)OC)(c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C18H20N2O6/c1-4-26-16(23)13-11-12(15(22)20(2)14(11)21)18(19-13,17(24)25-3)10-8-6-5-7-9-10/h5-9,11-13,19H,4H2,1-3H3/t11-,12-,13+,18+/m0/s1
InChIKeyAORQOENITZQWTG-ZVZLLHMNSA-N
MW360.37 g/mol
LogP-0.18
Rot. Bonds4

About 1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate

1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate (PubChem CID 71519267) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
PubChem CID71519267
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1N[C@](C(=O)OC)(c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C18H20N2O6/c1-4-26-16(23)13-11-12(15(22)20(2)14(11)21)18(19-13,17(24)25-3)10-8-6-5-7-9-10/h5-9,11-13,19H,4H2,1-3H3/t11-,12-,13+,18+/m0/s1
InChIKeyAORQOENITZQWTG-ZVZLLHMNSA-N
XLogP-0.18
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate (CID 71519267) is 1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate is CCOC(=O)[C@@H]1N[C@](C(=O)OC)(c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of 1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
The InChIKey is AORQOENITZQWTG-ZVZLLHMNSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-4-26-16(23)13-11-12(15(22)20(2)14(11)21)18(19-13,17(24)25-3)10-8-6-5-7-9-10/h5-9,11-13,19H,4H2,1-3H3/t11-,12-,13+,18+/m0/s1.
What are the key properties of 1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate has a molecular weight of 360.37 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate is sourced from PubChem (CID 71519267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).