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

C26H30N2O4 — CID 124766162

IUPACmethyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCC[C@]1(C(=O)OC)N[C@H](c2ccc(C)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
InChIInChI=1S/C26H30N2O4/c1-5-6-15-26(25(31)32-4)21-20(22(27-26)18-11-7-16(2)8-12-18)23(29)28(24(21)30)19-13-9-17(3)10-14-19/h7-14,20-22,27H,5-6,15H2,1-4H3/t20-,21-,22+,26-/m0/s1
InChIKeyULJQRIQFIWZTKL-IFOBJOEFSA-N
MW434.54 g/mol
LogP3.86
Rot. Bonds6

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

methyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 124766162) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID124766162
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Namemethyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCCC[C@]1(C(=O)OC)N[C@H](c2ccc(C)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
InChIInChI=1S/C26H30N2O4/c1-5-6-15-26(25(31)32-4)21-20(22(27-26)18-11-7-16(2)8-12-18)23(29)28(24(21)30)19-13-9-17(3)10-14-19/h7-14,20-22,27H,5-6,15H2,1-4H3/t20-,21-,22+,26-/m0/s1
InChIKeyULJQRIQFIWZTKL-IFOBJOEFSA-N
XLogP3.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3S,3aS,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321513
methyl (1S,3S,3aR,6aS)-3-ethyl-1-(4-hydroxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765965
methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217523
methyl (1R,3S,3aS,6aS)-5-(4-ethoxyphenyl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765343
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 (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
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
methyl (1S,3S,3aS,6aS)-3-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320556
methyl 5-(4-fluorophenyl)-4,6-dioxo-3-propyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217482
methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124766112
ethyl (1S,3R,3aS,6aS)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321554
ethyl (1S,3S,3aS,6aR)-3-butyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911592

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(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-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 124766162) is methyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(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-butyl-1,5-bis(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-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCCC[C@]1(C(=O)OC)N[C@H](c2ccc(C)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21.
What is the InChIKey of methyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is ULJQRIQFIWZTKL-IFOBJOEFSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-5-6-15-26(25(31)32-4)21-20(22(27-26)18-11-7-16(2)8-12-18)23(29)28(24(21)30)19-13-9-17(3)10-14-19/h7-14,20-22,27H,5-6,15H2,1-4H3/t20-,21-,22+,26-/m0/s1.
What are the key properties of methyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aR,6aS)-3-butyl-1,5-bis(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 124766162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).