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

C22H30N2O6 — CID 3798753

IUPAC5-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
SMILESCOc1ccc(C2NC(C(=O)O)(C(C)C)C3C(=O)N(C(C)(C)C)C(=O)C23)cc1OC
InChIInChI=1S/C22H30N2O6/c1-11(2)22(20(27)28)16-15(18(25)24(19(16)26)21(3,4)5)17(23-22)12-8-9-13(29-6)14(10-12)30-7/h8-11,15-17,23H,1-7H3,(H,27,28)
InChIKeyMKUHOXUUYLGRRM-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.23
Rot. Bonds5

About 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

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 (PubChem CID 3798753) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID3798753
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name5-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
SMILESCOc1ccc(C2NC(C(=O)O)(C(C)C)C3C(=O)N(C(C)(C)C)C(=O)C23)cc1OC
InChIInChI=1S/C22H30N2O6/c1-11(2)22(20(27)28)16-15(18(25)24(19(16)26)21(3,4)5)17(23-22)12-8-9-13(29-6)14(10-12)30-7/h8-11,15-17,23H,1-7H3,(H,27,28)
InChIKeyMKUHOXUUYLGRRM-UHFFFAOYSA-N
XLogP2.23
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.23
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

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-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3467874
3-benzyl-5-tert-butyl-1-(4-hydroxy-3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3793692
3-butan-2-yl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3766342
5-tert-butyl-1-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 134081683
5-tert-butyl-3-(1-hydroxyethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3744467
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
3-butan-2-yl-5-tert-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3405522
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
5-tert-butyl-1-(4-chlorophenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3873070
1-(2-methoxyphenyl)-5-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3472450
5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-(4-phenoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871992

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2NC(C(=O)O)(C(C)C)C3C(=O)N(C(C)(C)C)C(=O)C23)cc1OC.
What is the InChIKey of 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?
The InChIKey is MKUHOXUUYLGRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-11(2)22(20(27)28)16-15(18(25)24(19(16)26)21(3,4)5)17(23-22)12-8-9-13(29-6)14(10-12)30-7/h8-11,15-17,23H,1-7H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 418.49 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3798753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).