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

C23H32N2O4 — CID 3405522

IUPAC3-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
SMILESCCC(C)C1(C(=O)O)NC(c2cc(C)ccc2C)C2C(=O)N(C(C)(C)C)C(=O)C21
InChIInChI=1S/C23H32N2O4/c1-8-14(4)23(21(28)29)17-16(19(26)25(20(17)27)22(5,6)7)18(24-23)15-11-12(2)9-10-13(15)3/h9-11,14,16-18,24H,8H2,1-7H3,(H,28,29)
InChIKeyRDDNWJFIPNWRKX-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.22
Rot. Bonds4

About 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

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 (PubChem CID 3405522) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID3405522
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name3-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
SMILESCCC(C)C1(C(=O)O)NC(c2cc(C)ccc2C)C2C(=O)N(C(C)(C)C)C(=O)C21
InChIInChI=1S/C23H32N2O4/c1-8-14(4)23(21(28)29)17-16(19(26)25(20(17)27)22(5,6)7)18(24-23)15-11-12(2)9-10-13(15)3/h9-11,14,16-18,24H,8H2,1-7H3,(H,28,29)
InChIKeyRDDNWJFIPNWRKX-UHFFFAOYSA-N
XLogP3.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.22
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C1(C(=O)O)NC(c2cc(C)ccc2C)C2C(=O)N(C(C)(C)C)C(=O)C21.
What is the InChIKey of 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?
The InChIKey is RDDNWJFIPNWRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-8-14(4)23(21(28)29)17-16(19(26)25(20(17)27)22(5,6)7)18(24-23)15-11-12(2)9-10-13(15)3/h9-11,14,16-18,24H,8H2,1-7H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 400.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3405522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).