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

C17H20N2O5 — CID 25320556

IUPACmethyl (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
SMILESCOC(=O)[C@]1(CO)N[C@H](c2ccc(C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C17H20N2O5/c1-9-4-6-10(7-5-9)13-11-12(15(22)19(2)14(11)21)17(8-20,18-13)16(23)24-3/h4-7,11-13,18,20H,8H2,1-3H3/t11-,12+,13+,17+/m0/s1
InChIKeyXNGFUCSBJACJDJ-SFDCBXKLSA-N
MW332.36 g/mol
LogP-0.23
Rot. Bonds3

About 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

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 (PubChem CID 25320556) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID25320556
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(CO)N[C@H](c2ccc(C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C17H20N2O5/c1-9-4-6-10(7-5-9)13-11-12(15(22)19(2)14(11)21)17(8-20,18-13)16(23)24-3/h4-7,11-13,18,20H,8H2,1-3H3/t11-,12+,13+,17+/m0/s1
InChIKeyXNGFUCSBJACJDJ-SFDCBXKLSA-N
XLogP-0.23
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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
ethyl (1R,3S,3aS,6aS)-3-ethyl-5-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400346
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,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
methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901673
methyl (1S,3S,3aS,6aS)-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320415
methyl (1S,3S,3aR,6aR)-5-ethyl-1-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901997
methyl (1R,3R,3aR,6aS)-1-(4-methoxyphenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901759
methyl (1R,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902049
methyl (1S,3R,3aS,6aS)-1-(4-chlorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400982

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(CO)N[C@H](c2ccc(C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is XNGFUCSBJACJDJ-SFDCBXKLSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-9-4-6-10(7-5-9)13-11-12(15(22)19(2)14(11)21)17(8-20,18-13)16(23)24-3/h4-7,11-13,18,20H,8H2,1-3H3/t11-,12+,13+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 332.36 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25320556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).