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

C18H22FN2O4S+ — CID 11901748

IUPACmethyl (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
SMILESCOC(=O)[C@]1(CCSC)[NH2+][C@H](c2cccc(F)c2)[C@@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C18H21FN2O4S/c1-21-15(22)12-13(16(21)23)18(7-8-26-3,17(24)25-2)20-14(12)10-5-4-6-11(19)9-10/h4-6,9,12-14,20H,7-8H2,1-3H3/p+1/t12-,13+,14-,18-/m1/s1
InChIKeyZXDJCCIBZYXRLK-KYZVSKTDSA-O
MW381.45 g/mol
LogP0.34
Rot. Bonds5

About 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

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 (PubChem CID 11901748) has the molecular formula C18H22FN2O4S+ and a molecular weight of 381.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11901748
Molecular FormulaC18H22FN2O4S+
Molecular Weight381.45 g/mol
Exact Mass381.13
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(CCSC)[NH2+][C@H](c2cccc(F)c2)[C@@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C18H21FN2O4S/c1-21-15(22)12-13(16(21)23)18(7-8-26-3,17(24)25-2)20-14(12)10-5-4-6-11(19)9-10/h4-6,9,12-14,20H,7-8H2,1-3H3/p+1/t12-,13+,14-,18-/m1/s1
InChIKeyZXDJCCIBZYXRLK-KYZVSKTDSA-O
XLogP0.34
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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,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 (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 (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
methyl (1R,3R,3aR,6aS)-1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901718
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
methyl 1-(3-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217399
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,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
methyl (1R,3S,3aR,6aS)-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400558
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(CCSC)[NH2+][C@H](c2cccc(F)c2)[C@@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of 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?
The InChIKey is ZXDJCCIBZYXRLK-KYZVSKTDSA-O. The full InChI is InChI=1S/C18H21FN2O4S/c1-21-15(22)12-13(16(21)23)18(7-8-26-3,17(24)25-2)20-14(12)10-5-4-6-11(19)9-10/h4-6,9,12-14,20H,7-8H2,1-3H3/p+1/t12-,13+,14-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 381.45 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11901748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).