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

C17H20FN2O4+ — CID 11901894

IUPACmethyl (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
SMILESCCN1C(=O)[C@H]2[C@@H](C1=O)[C@](C)(C(=O)OC)[NH2+][C@H]2c1ccccc1F
InChIInChI=1S/C17H19FN2O4/c1-4-20-14(21)11-12(15(20)22)17(2,16(23)24-3)19-13(11)9-7-5-6-8-10(9)18/h5-8,11-13,19H,4H2,1-3H3/p+1/t11-,12-,13-,17+/m0/s1
InChIKeyUMDOTPGLDWJGAM-NEULZYRMSA-O
MW335.36 g/mol
LogP-0.00
Rot. Bonds3

About 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

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 (PubChem CID 11901894) has the molecular formula C17H20FN2O4+ and a molecular weight of 335.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11901894
Molecular FormulaC17H20FN2O4+
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namemethyl (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
SMILESCCN1C(=O)[C@H]2[C@@H](C1=O)[C@](C)(C(=O)OC)[NH2+][C@H]2c1ccccc1F
InChIInChI=1S/C17H19FN2O4/c1-4-20-14(21)11-12(15(20)22)17(2,16(23)24-3)19-13(11)9-7-5-6-8-10(9)18/h5-8,11-13,19H,4H2,1-3H3/p+1/t11-,12-,13-,17+/m0/s1
InChIKeyUMDOTPGLDWJGAM-NEULZYRMSA-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 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 with MolForge

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Related Compounds

methyl (1S,3S,3aR,6aR)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901988
methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901940
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
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
methyl (1R,3R,3aR,6aS)-5-ethyl-3-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901878
methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401369
methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100875056
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 (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
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
ethyl (1R,3R,3aR,6aS)-5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901838
ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11891319

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)[C@H]2[C@@H](C1=O)[C@](C)(C(=O)OC)[NH2+][C@H]2c1ccccc1F.
What is the InChIKey of 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?
The InChIKey is UMDOTPGLDWJGAM-NEULZYRMSA-O. The full InChI is InChI=1S/C17H19FN2O4/c1-4-20-14(21)11-12(15(20)22)17(2,16(23)24-3)19-13(11)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 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?
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 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 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 is sourced from PubChem (CID 11901894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).