ethyl (1R,3S,3aS,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

C17H23N2O5S+ — CID 7205171

IUPACethyl (1R,3S,3aS,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
SMILESCCOC(=O)[C@@]1(CCSC)[NH2+][C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C17H22N2O5S/c1-4-23-16(22)17(7-9-25-3)12-11(14(20)19(2)15(12)21)13(18-17)10-6-5-8-24-10/h5-6,8,11-13,18H,4,7,9H2,1-3H3/p+1/t11-,12+,13-,17-/m0/s1
InChIKeyQKGUBUDIMSHCKZ-LKQDWFRTSA-O
MW367.45 g/mol
LogP0.18
Rot. Bonds6

About ethyl (1R,3S,3aS,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

ethyl (1R,3S,3aS,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 (PubChem CID 7205171) has the molecular formula C17H23N2O5S+ and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl (1R,3S,3aS,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.

Molecular Properties

Compound Nameethyl (1R,3S,3aS,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
PubChem CID7205171
Molecular FormulaC17H23N2O5S+
Molecular Weight367.45 g/mol
Exact Mass367.13
IUPAC Nameethyl (1R,3S,3aS,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
SMILESCCOC(=O)[C@@]1(CCSC)[NH2+][C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C17H22N2O5S/c1-4-23-16(22)17(7-9-25-3)12-11(14(20)19(2)15(12)21)13(18-17)10-6-5-8-24-10/h5-6,8,11-13,18H,4,7,9H2,1-3H3/p+1/t11-,12+,13-,17-/m0/s1
InChIKeyQKGUBUDIMSHCKZ-LKQDWFRTSA-O
XLogP0.18
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1R,3S,3aS,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 with MolForge

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Related Compounds

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
ethyl (1R,3S,3aS,6aS)-1-(furan-2-yl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400519
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 (1R,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400339
methyl (1R,3S,3aS,6aS)-1-(furan-2-yl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400508
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 (1R,3S,3aR,6aS)-1-(furan-2-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400057
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 (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
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 (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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,3aS,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?
The IUPAC name of ethyl (1R,3S,3aS,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 7205171) is ethyl (1R,3S,3aS,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.
What is the SMILES notation for ethyl (1R,3S,3aS,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?
The canonical SMILES for ethyl (1R,3S,3aS,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 is CCOC(=O)[C@@]1(CCSC)[NH2+][C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1R,3S,3aS,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?
The InChIKey is QKGUBUDIMSHCKZ-LKQDWFRTSA-O. The full InChI is InChI=1S/C17H22N2O5S/c1-4-23-16(22)17(7-9-25-3)12-11(14(20)19(2)15(12)21)13(18-17)10-6-5-8-24-10/h5-6,8,11-13,18H,4,7,9H2,1-3H3/p+1/t11-,12+,13-,17-/m0/s1.
What are the key properties of ethyl (1R,3S,3aS,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?
ethyl (1R,3S,3aS,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 has a molecular weight of 367.45 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,3aS,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 is sourced from PubChem (CID 7205171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).