methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C22H22N2O5 — CID 7399920

IUPACmethyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C22H22N2O5/c1-24-19(26)16-17(20(24)27)22(21(28)29-2,12-13-6-4-3-5-7-13)23-18(16)14-8-10-15(25)11-9-14/h3-11,16-18,23,25H,12H2,1-2H3/t16-,17+,18-,22+/m0/s1
InChIKeyUMUQOMBAHXGJOJ-RQXXJAGISA-N
MW394.43 g/mol
LogP1.42
Rot. Bonds4

About methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 7399920) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID7399920
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C22H22N2O5/c1-24-19(26)16-17(20(24)27)22(21(28)29-2,12-13-6-4-3-5-7-13)23-18(16)14-8-10-15(25)11-9-14/h3-11,16-18,23,25H,12H2,1-2H3/t16-,17+,18-,22+/m0/s1
InChIKeyUMUQOMBAHXGJOJ-RQXXJAGISA-N
XLogP1.42
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

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 (1R,3S,3aR,6aS)-3-benzyl-5-methyl-4,6-dioxo-1-pyridin-3-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133130197
methyl 3-benzyl-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217316
methyl (1S,3R,3aS,6aR)-1-[4-(1,3-benzodioxol-5-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892306
methyl (1R,3S,3aS,6aR)-3-benzyl-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 1475959
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 (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892314
ethyl (1S,3S,3aR,6aR)-3-(hydroxymethyl)-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765891
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
methyl (1R,3R,3aR,6aS)-3-(hydroxymethyl)-5-methyl-1-[4-(2-methylpropyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133118771
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 7399920) is methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is UMUQOMBAHXGJOJ-RQXXJAGISA-N. The full InChI is InChI=1S/C22H22N2O5/c1-24-19(26)16-17(20(24)27)22(21(28)29-2,12-13-6-4-3-5-7-13)23-18(16)14-8-10-15(25)11-9-14/h3-11,16-18,23,25H,12H2,1-2H3/t16-,17+,18-,22+/m0/s1.
What are the key properties of methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 7399920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).