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

C24H34N2O5 — CID 3766342

IUPAC3-butan-2-yl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCOc1ccc(C2NC(C(=O)O)(C(C)CC)C3C(=O)N(C(C)(C)C)C(=O)C23)cc1
InChIInChI=1S/C24H34N2O5/c1-7-13-31-16-11-9-15(10-12-16)19-17-18(21(28)26(20(17)27)23(4,5)6)24(25-19,22(29)30)14(3)8-2/h9-12,14,17-19,25H,7-8,13H2,1-6H3,(H,29,30)
InChIKeyZPSGKEZYFBFBLN-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.39
Rot. Bonds7

About 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

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 (PubChem CID 3766342) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-butan-2-yl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3766342
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name3-butan-2-yl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCOc1ccc(C2NC(C(=O)O)(C(C)CC)C3C(=O)N(C(C)(C)C)C(=O)C23)cc1
InChIInChI=1S/C24H34N2O5/c1-7-13-31-16-11-9-15(10-12-16)19-17-18(21(28)26(20(17)27)23(4,5)6)24(25-19,22(29)30)14(3)8-2/h9-12,14,17-19,25H,7-8,13H2,1-6H3,(H,29,30)
InChIKeyZPSGKEZYFBFBLN-UHFFFAOYSA-N
XLogP3.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butan-2-yl-5-(2-methylphenyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5160054
3-benzyl-5-tert-butyl-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3770973
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-tert-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4687035
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-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
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
5-butyl-3-(hydroxymethyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3703944
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-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3873068
5-cyclohexyl-3-(hydroxymethyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3703945
5-(4-acetylphenyl)-3-(hydroxymethyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3560303

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1ccc(C2NC(C(=O)O)(C(C)CC)C3C(=O)N(C(C)(C)C)C(=O)C23)cc1.
What is the InChIKey of 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?
The InChIKey is ZPSGKEZYFBFBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-7-13-31-16-11-9-15(10-12-16)19-17-18(21(28)26(20(17)27)23(4,5)6)24(25-19,22(29)30)14(3)8-2/h9-12,14,17-19,25H,7-8,13H2,1-6H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 430.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3766342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).