methyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C17H20N2O6 — CID 3217322

IUPACmethyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(C)NC(c2ccc(O)c(OC)c2)C2C(=O)N(C)C(=O)C21
InChIInChI=1S/C17H20N2O6/c1-17(16(23)25-4)12-11(14(21)19(2)15(12)22)13(18-17)8-5-6-9(20)10(7-8)24-3/h5-7,11-13,18,20H,1-4H3
InChIKeyNEGQEDUEYUICNA-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.21
Rot. Bonds3

About methyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217322) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217322
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Namemethyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(C)NC(c2ccc(O)c(OC)c2)C2C(=O)N(C)C(=O)C21
InChIInChI=1S/C17H20N2O6/c1-17(16(23)25-4)12-11(14(21)19(2)15(12)22)13(18-17)8-5-6-9(20)10(7-8)24-3/h5-7,11-13,18,20H,1-4H3
InChIKeyNEGQEDUEYUICNA-UHFFFAOYSA-N
XLogP0.21
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217322) is methyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(C)NC(c2ccc(O)c(OC)c2)C2C(=O)N(C)C(=O)C21.
What is the InChIKey of methyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is NEGQEDUEYUICNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-17(16(23)25-4)12-11(14(21)19(2)15(12)22)13(18-17)8-5-6-9(20)10(7-8)24-3/h5-7,11-13,18,20H,1-4H3.
What are the key properties of methyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-hydroxy-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).