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

C16H21N2O5+ — CID 7400508

IUPACmethyl (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
SMILESCCC[C@]1(C(=O)OC)[NH2+][C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C16H20N2O5/c1-4-7-16(15(21)22-3)11-10(13(19)18(2)14(11)20)12(17-16)9-6-5-8-23-9/h5-6,8,10-12,17H,4,7H2,1-3H3/p+1/t10-,11+,12-,16-/m0/s1
InChIKeyVKWUBLVZBOKIQT-BUWBCJGYSA-O
MW321.35 g/mol
LogP-0.16
Rot. Bonds4

About 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

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 (PubChem CID 7400508) has the molecular formula C16H21N2O5+ and a molecular weight of 321.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID7400508
Molecular FormulaC16H21N2O5+
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Namemethyl (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
SMILESCCC[C@]1(C(=O)OC)[NH2+][C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C16H20N2O5/c1-4-7-16(15(21)22-3)11-10(13(19)18(2)14(11)20)12(17-16)9-6-5-8-23-9/h5-6,8,10-12,17H,4,7H2,1-3H3/p+1/t10-,11+,12-,16-/m0/s1
InChIKeyVKWUBLVZBOKIQT-BUWBCJGYSA-O
XLogP-0.16
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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,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
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
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,3S,3aR,6aS)-1-(2-methoxyphenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400548
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,3S,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7389431
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
methyl (1R,3S,3aR,6aS)-3-ethyl-1-(2-methoxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400381
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@]1(C(=O)OC)[NH2+][C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is VKWUBLVZBOKIQT-BUWBCJGYSA-O. The full InChI is InChI=1S/C16H20N2O5/c1-4-7-16(15(21)22-3)11-10(13(19)18(2)14(11)20)12(17-16)9-6-5-8-23-9/h5-6,8,10-12,17H,4,7H2,1-3H3/p+1/t10-,11+,12-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 321.35 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7400508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).