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

C19H25N2O5+ — CID 11901932

IUPACethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCCOC(=O)[C@]1(C)[NH2+][C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(CC)C(=O)[C@H]21
InChIInChI=1S/C19H24N2O5/c1-5-21-16(22)13-14(17(21)23)19(3,18(24)26-6-2)20-15(13)11-7-9-12(25-4)10-8-11/h7-10,13-15,20H,5-6H2,1-4H3/p+1/t13-,14+,15-,19-/m1/s1
InChIKeyZZJUGYVSAAZSHH-NXEZDXNNSA-O
MW361.42 g/mol
LogP0.26
Rot. Bonds5

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

ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 11901932) has the molecular formula C19H25N2O5+ and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
PubChem CID11901932
Molecular FormulaC19H25N2O5+
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Nameethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCCOC(=O)[C@]1(C)[NH2+][C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(CC)C(=O)[C@H]21
InChIInChI=1S/C19H24N2O5/c1-5-21-16(22)13-14(17(21)23)19(3,18(24)26-6-2)20-15(13)11-7-9-12(25-4)10-8-11/h7-10,13-15,20H,5-6H2,1-4H3/p+1/t13-,14+,15-,19-/m1/s1
InChIKeyZZJUGYVSAAZSHH-NXEZDXNNSA-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'}

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Related Compounds

ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11891319
ethyl (1S,3R,3aR,6aS)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11891321
methyl (1R,3R,3aR,6aS)-5-ethyl-3-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901878
methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901940
ethyl (1R,3R,3aR,6aS)-5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901838
ethyl (1R,3R,3aR,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401440
methyl (1R,3S,3aR,6aS)-3,5-dimethyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400127
methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901894
methyl (1S,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11902052
ethyl (1S,3R,3aS,6aS)-3-benzyl-5-ethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401007
methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401423
ethyl (1R,3R,3aS,6aS)-5-(3-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7404172

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The IUPAC name of ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 11901932) is ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.
What is the SMILES notation for ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The canonical SMILES for ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is CCOC(=O)[C@]1(C)[NH2+][C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(CC)C(=O)[C@H]21.
What is the InChIKey of ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The InChIKey is ZZJUGYVSAAZSHH-NXEZDXNNSA-O. The full InChI is InChI=1S/C19H24N2O5/c1-5-21-16(22)13-14(17(21)23)19(3,18(24)26-6-2)20-15(13)11-7-9-12(25-4)10-8-11/h7-10,13-15,20H,5-6H2,1-4H3/p+1/t13-,14+,15-,19-/m1/s1.
What are the key properties of ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-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 ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 11901932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).