3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C17H20N2O4 — CID 3871428

IUPAC3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCC1(C(=O)O)NC(c2ccccc2)C2C(=O)NC(=O)C21
InChIInChI=1S/C17H20N2O4/c1-2-3-9-17(16(22)23)12-11(14(20)18-15(12)21)13(19-17)10-7-5-4-6-8-10/h4-8,11-13,19H,2-3,9H2,1H3,(H,22,23)(H,18,20,21)
InChIKeySDOLIXIIWCOHOZ-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.23
Rot. Bonds5

About 3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3871428) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3871428
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCC1(C(=O)O)NC(c2ccccc2)C2C(=O)NC(=O)C21
InChIInChI=1S/C17H20N2O4/c1-2-3-9-17(16(22)23)12-11(14(20)18-15(12)21)13(19-17)10-7-5-4-6-8-10/h4-8,11-13,19H,2-3,9H2,1H3,(H,22,23)(H,18,20,21)
InChIKeySDOLIXIIWCOHOZ-UHFFFAOYSA-N
XLogP1.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3871317
3-(4-aminobutyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3764045
4,6-dioxo-3-(phenylmethoxymethyl)-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3869886
4,6-dioxo-3-phenyl-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3833387
3-butyl-5-(2-methylphenyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3839635
3,5-dibutyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3866670
3-[(4-hydroxyphenyl)methyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4985489
1-(4-bromophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3669437
3-(1H-indol-3-ylmethyl)-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3821930
5-butyl-3-(hydroxymethyl)-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3703944
3-benzyl-1-(5-bromo-2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3774427
1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3405529

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3871428) is 3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCC1(C(=O)O)NC(c2ccccc2)C2C(=O)NC(=O)C21.
What is the InChIKey of 3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is SDOLIXIIWCOHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-3-9-17(16(22)23)12-11(14(20)18-15(12)21)13(19-17)10-7-5-4-6-8-10/h4-8,11-13,19H,2-3,9H2,1H3,(H,22,23)(H,18,20,21).
What are the key properties of 3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,6-dioxo-1-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3871428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).