methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

C22H23N2O5+ — CID 7402173

IUPACmethyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCOC(=O)[C@@]1(CO)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C22H22N2O5/c1-13-8-6-7-11-15(13)18-16-17(22(12-25,23-18)21(28)29-2)20(27)24(19(16)26)14-9-4-3-5-10-14/h3-11,16-18,23,25H,12H2,1-2H3/p+1/t16-,17+,18-,22+/m1/s1
InChIKeyNCBOBMXOKYSAGX-FOUBCARRSA-O
MW395.44 g/mol
LogP0.32
Rot. Bonds4

About methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 7402173) has the molecular formula C22H23N2O5+ and a molecular weight of 395.44 g/mol. Its IUPAC name is methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
PubChem CID7402173
Molecular FormulaC22H23N2O5+
Molecular Weight395.44 g/mol
Exact Mass395.16
IUPAC Namemethyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCOC(=O)[C@@]1(CO)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C22H22N2O5/c1-13-8-6-7-11-15(13)18-16-17(22(12-25,23-18)21(28)29-2)20(27)24(19(16)26)14-9-4-3-5-10-14/h3-11,16-18,23,25H,12H2,1-2H3/p+1/t16-,17+,18-,22+/m1/s1
InChIKeyNCBOBMXOKYSAGX-FOUBCARRSA-O
XLogP0.32
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-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

Related Compounds

methyl (1R,3S,3aR,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401989
methyl (1R,3S,3aS,6aS)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7221359
methyl (1R,3S,3aS,6aS)-1-(3-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402205
methyl (1R,3S,3aR,6aR)-5-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401847
ethyl (1R,3R,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7404172
methyl (1S,3R,3aR,6aR)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92561925
methyl (1R,3R,3aR,6aS)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 98109737
methyl (1R,3S,3aR,6aS)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401926
methyl (1R,3R,3aR,6aS)-3-methyl-1-(2-methylphenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902187
ethyl (1S,3R,3aS,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321175
methyl (1S,3R,3aR,6aS)-1-(2-methylphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765447
methyl (1S,2R,6S,7R)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 101099996

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 7402173) is methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is COC(=O)[C@@]1(CO)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The InChIKey is NCBOBMXOKYSAGX-FOUBCARRSA-O. The full InChI is InChI=1S/C22H22N2O5/c1-13-8-6-7-11-15(13)18-16-17(22(12-25,23-18)21(28)29-2)20(27)24(19(16)26)14-9-4-3-5-10-14/h3-11,16-18,23,25H,12H2,1-2H3/p+1/t16-,17+,18-,22+/m1/s1.
What are the key properties of methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 7402173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).