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

C19H24FN2O4S+ — CID 11902136

IUPACmethyl (1R,3R,3aR,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-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@](CCSC)(C(=O)OC)[NH2+][C@H]2c1cccc(F)c1
InChIInChI=1S/C19H23FN2O4S/c1-4-22-16(23)13-14(17(22)24)19(8-9-27-3,18(25)26-2)21-15(13)11-6-5-7-12(20)10-11/h5-7,10,13-15,21H,4,8-9H2,1-3H3/p+1/t13-,14+,15+,19-/m1/s1
InChIKeyAYCXMYDGNJEDLS-MMMWYMCRSA-O
MW395.48 g/mol
LogP0.73
Rot. Bonds6

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

methyl (1R,3R,3aR,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 11902136) has the molecular formula C19H24FN2O4S+ and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl (1R,3R,3aR,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,3aR,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
PubChem CID11902136
Molecular FormulaC19H24FN2O4S+
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Namemethyl (1R,3R,3aR,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-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@](CCSC)(C(=O)OC)[NH2+][C@H]2c1cccc(F)c1
InChIInChI=1S/C19H23FN2O4S/c1-4-22-16(23)13-14(17(22)24)19(8-9-27-3,18(25)26-2)21-15(13)11-6-5-7-12(20)10-11/h5-7,10,13-15,21H,4,8-9H2,1-3H3/p+1/t13-,14+,15+,19-/m1/s1
InChIKeyAYCXMYDGNJEDLS-MMMWYMCRSA-O
XLogP0.73
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,3aR,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-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,3R,3aR,6aR)-1-(3-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901748
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 (1S,3S,3aR,6aR)-1-(3-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901684
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
ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11891128
ethyl (1S,3R,3aR,6aS)-5-ethyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11902114
methyl (1R,3R,3aR,6aS)-1-(4-methoxyphenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901758
methyl (1R,3R,3aS,6aS)-1-(4-hydroxyphenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400807
methyl (1S,3R,3aR,6aS)-1-(4-chlorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901770
(1S,3R,3aR,6aS)-5-ethyl-1-(2-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11893281
methyl 5-ethyl-1-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217467
methyl (1R,3R,3aR,6aS)-1-(2-methoxyphenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901750

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,3aR,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The IUPAC name of methyl (1R,3R,3aR,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 11902136) is methyl (1R,3R,3aR,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-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,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The canonical SMILES for methyl (1R,3R,3aR,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-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@](CCSC)(C(=O)OC)[NH2+][C@H]2c1cccc(F)c1.
What is the InChIKey of methyl (1R,3R,3aR,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The InChIKey is AYCXMYDGNJEDLS-MMMWYMCRSA-O. The full InChI is InChI=1S/C19H23FN2O4S/c1-4-22-16(23)13-14(17(22)24)19(8-9-27-3,18(25)26-2)21-15(13)11-6-5-7-12(20)10-11/h5-7,10,13-15,21H,4,8-9H2,1-3H3/p+1/t13-,14+,15+,19-/m1/s1.
What are the key properties of methyl (1R,3R,3aR,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
methyl (1R,3R,3aR,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,3aR,6aR)-5-ethyl-1-(3-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 11902136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).