ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

C17H20FN2O4+ — CID 7400165

IUPACethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCCOC(=O)[C@]1(C)[NH2+][C@@H](c2ccccc2F)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C17H19FN2O4/c1-4-24-16(23)17(2)12-11(14(21)20(3)15(12)22)13(19-17)9-7-5-6-8-10(9)18/h5-8,11-13,19H,4H2,1-3H3/p+1/t11-,12+,13-,17+/m0/s1
InChIKeyZJHQRZLSQPLXSE-PFHKOEEOSA-O
MW335.36 g/mol
LogP-0.00
Rot. Bonds3

About ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 7400165) has the molecular formula C17H20FN2O4+ and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
PubChem CID7400165
Molecular FormulaC17H20FN2O4+
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Nameethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCCOC(=O)[C@]1(C)[NH2+][C@@H](c2ccccc2F)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C17H19FN2O4/c1-4-24-16(23)17(2)12-11(14(21)20(3)15(12)22)13(19-17)9-7-5-6-8-10(9)18/h5-8,11-13,19H,4H2,1-3H3/p+1/t11-,12+,13-,17+/m0/s1
InChIKeyZJHQRZLSQPLXSE-PFHKOEEOSA-O
XLogP-0.00
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate with MolForge

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Related Compounds

ethyl (1R,3R,3aR,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400173
ethyl (1R,3S,3aS,6aS)-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400658
methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901894
ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400361
ethyl (1S,3S,3aS,6aR)-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100872195
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 (1R,3S,3aR,6aS)-1-(4-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7399991
ethyl (1S,3R,3aS,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100874971
ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400915
methyl (1R,3S,3aR,6aS)-3,5-dimethyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400127
ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901932
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The IUPAC name of ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 7400165) is ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.
What is the SMILES notation for ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The canonical SMILES for ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is CCOC(=O)[C@]1(C)[NH2+][C@@H](c2ccccc2F)[C@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The InChIKey is ZJHQRZLSQPLXSE-PFHKOEEOSA-O. The full InChI is InChI=1S/C17H19FN2O4/c1-4-24-16(23)17(2)12-11(14(21)20(3)15(12)22)13(19-17)9-7-5-6-8-10(9)18/h5-8,11-13,19H,4H2,1-3H3/p+1/t11-,12+,13-,17+/m0/s1.
What are the key properties of ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 335.36 g/mol, XLogP of -0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 7400165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).