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

C23H24N2O4 — CID 7402047

IUPACethyl (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
SMILESCCOC(=O)[C@]1(C)N[C@@H](c2ccc(C)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C23H24N2O4/c1-4-29-22(28)23(3)18-17(19(24-23)15-12-10-14(2)11-13-15)20(26)25(21(18)27)16-8-6-5-7-9-16/h5-13,17-19,24H,4H2,1-3H3/t17-,18-,19-,23+/m0/s1
InChIKeyGSMHWGACMCKVET-KEXUJGGDSA-N
MW392.46 g/mol
LogP2.77
Rot. Bonds4

About 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

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 (PubChem CID 7402047) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID7402047
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]1(C)N[C@@H](c2ccc(C)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C23H24N2O4/c1-4-29-22(28)23(3)18-17(19(24-23)15-12-10-14(2)11-13-15)20(26)25(21(18)27)16-8-6-5-7-9-16/h5-13,17-19,24H,4H2,1-3H3/t17-,18-,19-,23+/m0/s1
InChIKeyGSMHWGACMCKVET-KEXUJGGDSA-N
XLogP2.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 3-methyl-1-(3-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217510
ethyl (1S,3R,3aR,6aS)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765857
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,3R,3aS,6aS)-3-methyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401969
ethyl (1R,3R,3aR,6aS)-1-(4-hydroxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92592769
methyl (1R,3R,3aR,6aS)-1-(4-fluorophenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902155
methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765458
methyl (1R,3S,3aR,6aR)-5-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401870
ethyl (1R,3S,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-(4-propan-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25409535
ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321525
ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]1(C)N[C@@H](c2ccc(C)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of 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?
The InChIKey is GSMHWGACMCKVET-KEXUJGGDSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-4-29-22(28)23(3)18-17(19(24-23)15-12-10-14(2)11-13-15)20(26)25(21(18)27)16-8-6-5-7-9-16/h5-13,17-19,24H,4H2,1-3H3/t17-,18-,19-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 392.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7402047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).