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

C23H24N2O5 — CID 124765965

IUPACmethyl (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
SMILESCC[C@]1(C(=O)OC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
InChIInChI=1S/C23H24N2O5/c1-4-23(22(29)30-3)18-17(19(24-23)14-7-11-16(26)12-8-14)20(27)25(21(18)28)15-9-5-13(2)6-10-15/h5-12,17-19,24,26H,4H2,1-3H3/t17-,18-,19+,23-/m0/s1
InChIKeyPMBKQMSRWLMIHT-XWQURZDVSA-N
MW408.45 g/mol
LogP2.47
Rot. Bonds4

About 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

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 (PubChem CID 124765965) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID124765965
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namemethyl (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
SMILESCC[C@]1(C(=O)OC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
InChIInChI=1S/C23H24N2O5/c1-4-23(22(29)30-3)18-17(19(24-23)14-7-11-16(26)12-8-14)20(27)25(21(18)28)15-9-5-13(2)6-10-15/h5-12,17-19,24,26H,4H2,1-3H3/t17-,18-,19+,23-/m0/s1
InChIKeyPMBKQMSRWLMIHT-XWQURZDVSA-N
XLogP2.47
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 3-ethyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217343
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 (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
ethyl (1R,3S,3aR,6aS)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92592767
methyl (1S,3R,3aR,6aR)-1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11902168
5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4988198
methyl 1-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 4640734
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911741

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@]1(C(=O)OC)N[C@H](c2ccc(O)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-ethyl-1-(4-hydroxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is PMBKQMSRWLMIHT-XWQURZDVSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-4-23(22(29)30-3)18-17(19(24-23)14-7-11-16(26)12-8-14)20(27)25(21(18)28)15-9-5-13(2)6-10-15/h5-12,17-19,24,26H,4H2,1-3H3/t17-,18-,19+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 408.45 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 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-(4-hydroxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 124765965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).