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

C22H21FN2O4 — CID 25321622

IUPACmethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21
InChIInChI=1S/C22H21FN2O4/c1-12-8-4-5-9-13(12)18-16-17(22(2,24-18)21(28)29-3)20(27)25(19(16)26)15-11-7-6-10-14(15)23/h4-11,16-18,24H,1-3H3/t16-,17+,18+,22+/m0/s1
InChIKeyUVNKWBCKIUPKEV-KCXPTXFHSA-N
MW396.42 g/mol
LogP2.52
Rot. Bonds3

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

methyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 25321622) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID25321622
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Namemethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21
InChIInChI=1S/C22H21FN2O4/c1-12-8-4-5-9-13(12)18-16-17(22(2,24-18)21(28)29-3)20(27)25(19(16)26)15-11-7-6-10-14(15)23/h4-11,16-18,24H,1-3H3/t16-,17+,18+,22+/m0/s1
InChIKeyUVNKWBCKIUPKEV-KCXPTXFHSA-N
XLogP2.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-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,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124766309
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
methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765522
methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765521
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
ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400114
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 (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
1-(2,5-dimethylphenyl)-3-methyl-5-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3798293
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
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 (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765458

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 25321622) is methyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(C)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is UVNKWBCKIUPKEV-KCXPTXFHSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-12-8-4-5-9-13(12)18-16-17(22(2,24-18)21(28)29-3)20(27)25(19(16)26)15-11-7-6-10-14(15)23/h4-11,16-18,24H,1-3H3/t16-,17+,18+,22+/m0/s1.
What are the key properties of methyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 25321622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).