5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C20H24N2O6 — CID 3456478

IUPAC5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCN1C(=O)C2C(c3ccc(C(=O)OC)cc3)NC(C(=O)O)(C(C)C)C2C1=O
InChIInChI=1S/C20H24N2O6/c1-5-22-16(23)13-14(17(22)24)20(10(2)3,19(26)27)21-15(13)11-6-8-12(9-7-11)18(25)28-4/h6-10,13-15,21H,5H2,1-4H3,(H,26,27)
InChIKeyDJVNCDDKRCNCQQ-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.22
Rot. Bonds5

About 5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3456478) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is 5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3456478
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCN1C(=O)C2C(c3ccc(C(=O)OC)cc3)NC(C(=O)O)(C(C)C)C2C1=O
InChIInChI=1S/C20H24N2O6/c1-5-22-16(23)13-14(17(22)24)20(10(2)3,19(26)27)21-15(13)11-6-8-12(9-7-11)18(25)28-4/h6-10,13-15,21H,5H2,1-4H3,(H,26,27)
InChIKeyDJVNCDDKRCNCQQ-UHFFFAOYSA-N
XLogP1.22
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3374082
1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3857490
5-benzyl-1-naphthalen-2-yl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871998
methyl (1S,3S,3aR,6aR)-5-ethyl-1-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901997
methyl (1R,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902049
5-butyl-1-(4-cyanophenyl)-3-(1-hydroxyethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3760394
1-(3-hydroxy-4-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5189417
5-(4-acetylphenyl)-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3800420
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
methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133112631
5-tert-butyl-1-(3,4-dimethoxyphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3798753
5-(4-ethylphenyl)-3-[(4-hydroxyphenyl)methyl]-1-(4-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4988198

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3456478) is 5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCN1C(=O)C2C(c3ccc(C(=O)OC)cc3)NC(C(=O)O)(C(C)C)C2C1=O.
What is the InChIKey of 5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is DJVNCDDKRCNCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-5-22-16(23)13-14(17(22)24)20(10(2)3,19(26)27)21-15(13)11-6-8-12(9-7-11)18(25)28-4/h6-10,13-15,21H,5H2,1-4H3,(H,26,27).
What are the key properties of 5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 388.42 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(4-methoxycarbonylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3456478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).