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

C24H26FN2O4+ — CID 7401007

IUPACethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(F)cc2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21
InChIInChI=1S/C24H25FN2O4/c1-3-27-21(28)18-19(22(27)29)24(23(30)31-4-2,14-15-8-6-5-7-9-15)26-20(18)16-10-12-17(25)13-11-16/h5-13,18-20,26H,3-4,14H2,1-2H3/p+1/t18-,19+,20+,24+/m0/s1
InChIKeyJWSYSFGDDQSDFA-UECWXEIQSA-O
MW425.48 g/mol
LogP1.61
Rot. Bonds6

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

ethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 7401007) has the molecular formula C24H26FN2O4+ and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
PubChem CID7401007
Molecular FormulaC24H26FN2O4+
Molecular Weight425.48 g/mol
Exact Mass425.19
IUPAC Nameethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(F)cc2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21
InChIInChI=1S/C24H25FN2O4/c1-3-27-21(28)18-19(22(27)29)24(23(30)31-4-2,14-15-8-6-5-7-9-15)26-20(18)16-10-12-17(25)13-11-16/h5-13,18-20,26H,3-4,14H2,1-2H3/p+1/t18-,19+,20+,24+/m0/s1
InChIKeyJWSYSFGDDQSDFA-UECWXEIQSA-O
XLogP1.61
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-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 (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401012
methyl (1S,3R,3aR,6aS)-5-ethyl-1-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11902090
methyl (1R,3R,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901798
methyl (1R,3R,3aR,6aS)-1-(4-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901694
methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11902052
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 (1S,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11891184
ethyl (1S,3R,3aR,6aS)-3,5-diethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765812
ethyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400352
ethyl (1R,3R,3aR,6aS)-3-benzyl-5-ethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902462
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
ethyl (1R,3R,3aS,6aS)-1-(4-chlorophenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400440

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The IUPAC name of ethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 7401007) is ethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.
What is the SMILES notation for ethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The canonical SMILES for ethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(F)cc2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The InChIKey is JWSYSFGDDQSDFA-UECWXEIQSA-O. The full InChI is InChI=1S/C24H25FN2O4/c1-3-27-21(28)18-19(22(27)29)24(23(30)31-4-2,14-15-8-6-5-7-9-15)26-20(18)16-10-12-17(25)13-11-16/h5-13,18-20,26H,3-4,14H2,1-2H3/p+1/t18-,19+,20+,24+/m0/s1.
What are the key properties of ethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
ethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 7401007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).