ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C18H22N2O4 — CID 7400114

IUPACethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@]1(C)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C18H22N2O4/c1-5-24-17(23)18(3)13-12(15(21)20(4)16(13)22)14(19-18)11-9-7-6-8-10(11)2/h6-9,12-14,19H,5H2,1-4H3/t12-,13+,14-,18-/m0/s1
InChIKeyKDCNAMGJQUWDDK-AHXJXLJNSA-N
MW330.38 g/mol
LogP1.19
Rot. Bonds3

About ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 7400114) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID7400114
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@]1(C)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C18H22N2O4/c1-5-24-17(23)18(3)13-12(15(21)20(4)16(13)22)14(19-18)11-9-7-6-8-10(11)2/h6-9,12-14,19H,5H2,1-4H3/t12-,13+,14-,18-/m0/s1
InChIKeyKDCNAMGJQUWDDK-AHXJXLJNSA-N
XLogP1.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (1S,3R,3aS,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321175
ethyl (1R,3S,3aR,6aS)-3,5-dimethyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400144
ethyl (1R,3S,3aS,6aS)-3-[(4-hydroxyphenyl)methyl]-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400775
methyl (1S,3R,3aS,6aR)-3-(2-methoxy-2-oxoethyl)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 50948533
ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400361
ethyl (1S,3S,3aS,6aR)-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100872195
methyl (1R,3R,3aR,6aS)-3-methyl-1-(2-methylphenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902187
methyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321622
ethyl (1R,3R,3aR,6aS)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7402047
ethyl (1S,3R,3aS,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100874971
ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400915
ethyl (1R,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902462

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 7400114) is ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)[C@@]1(C)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is KDCNAMGJQUWDDK-AHXJXLJNSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-5-24-17(23)18(3)13-12(15(21)20(4)16(13)22)14(19-18)11-9-7-6-8-10(11)2/h6-9,12-14,19H,5H2,1-4H3/t12-,13+,14-,18-/m0/s1.
What are the key properties of ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 7400114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).