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

C19H25N2O5+ — CID 7400548

IUPACmethyl (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
SMILESCCC[C@]1(C(=O)OC)[NH2+][C@@H](c2ccccc2OC)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C19H24N2O5/c1-5-10-19(18(24)26-4)14-13(16(22)21(2)17(14)23)15(20-19)11-8-6-7-9-12(11)25-3/h6-9,13-15,20H,5,10H2,1-4H3/p+1/t13-,14-,15-,19-/m0/s1
InChIKeyKAQGEQOXRPWPJX-XLPNERPQSA-O
MW361.42 g/mol
LogP0.26
Rot. Bonds5

About 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

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 (PubChem CID 7400548) has the molecular formula C19H25N2O5+ and a molecular weight of 361.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID7400548
Molecular FormulaC19H25N2O5+
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Namemethyl (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
SMILESCCC[C@]1(C(=O)OC)[NH2+][C@@H](c2ccccc2OC)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C19H24N2O5/c1-5-10-19(18(24)26-4)14-13(16(22)21(2)17(14)23)15(20-19)11-8-6-7-9-12(11)25-3/h6-9,13-15,20H,5,10H2,1-4H3/p+1/t13-,14-,15-,19-/m0/s1
InChIKeyKAQGEQOXRPWPJX-XLPNERPQSA-O
XLogP0.26
TPSA89.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(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 (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,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
methyl (1R,3R,3aR,6aS)-1-(2-methoxyphenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400546
ethyl (1R,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400426
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-(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 (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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@]1(C(=O)OC)[NH2+][C@@H](c2ccccc2OC)[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of 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?
The InChIKey is KAQGEQOXRPWPJX-XLPNERPQSA-O. The full InChI is InChI=1S/C19H24N2O5/c1-5-10-19(18(24)26-4)14-13(16(22)21(2)17(14)23)15(20-19)11-8-6-7-9-12(11)25-3/h6-9,13-15,20H,5,10H2,1-4H3/p+1/t13-,14-,15-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 361.42 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7400548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).