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

C22H30N2O4 — CID 3472067

IUPAC5-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3cc(C)ccc3C)NC(C(=O)O)(C(C)C)C2C1=O
InChIInChI=1S/C22H30N2O4/c1-6-7-10-24-19(25)16-17(20(24)26)22(12(2)3,21(27)28)23-18(16)15-11-13(4)8-9-14(15)5/h8-9,11-12,16-18,23H,6-7,10H2,1-5H3,(H,27,28)
InChIKeyKJBZPCXXFSNITA-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.83
Rot. Bonds6

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

5-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3472067) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 5-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3472067
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name5-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3cc(C)ccc3C)NC(C(=O)O)(C(C)C)C2C1=O
InChIInChI=1S/C22H30N2O4/c1-6-7-10-24-19(25)16-17(20(24)26)22(12(2)3,21(27)28)23-18(16)15-11-13(4)8-9-14(15)5/h8-9,11-12,16-18,23H,6-7,10H2,1-5H3,(H,27,28)
InChIKeyKJBZPCXXFSNITA-UHFFFAOYSA-N
XLogP2.83
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3472067) is 5-butyl-1-(2,5-dimethylphenyl)-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-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)C2C(c3cc(C)ccc3C)NC(C(=O)O)(C(C)C)C2C1=O.
What is the InChIKey of 5-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is KJBZPCXXFSNITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-6-7-10-24-19(25)16-17(20(24)26)22(12(2)3,21(27)28)23-18(16)15-11-13(4)8-9-14(15)5/h8-9,11-12,16-18,23H,6-7,10H2,1-5H3,(H,27,28).
What are the key properties of 5-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 386.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(2,5-dimethylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3472067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).