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

C21H25N3O4 — CID 3467874

IUPAC5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)NC(c2cccc(C#N)c2)C2C(=O)N(C(C)(C)C)C(=O)C21
InChIInChI=1S/C21H25N3O4/c1-11(2)21(19(27)28)15-14(17(25)24(18(15)26)20(3,4)5)16(23-21)13-8-6-7-12(9-13)10-22/h6-9,11,14-16,23H,1-5H3,(H,27,28)
InChIKeyWQSQGKDVSOSEOY-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.08
Rot. Bonds3

About 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

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 (PubChem CID 3467874) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3467874
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)NC(c2cccc(C#N)c2)C2C(=O)N(C(C)(C)C)C(=O)C21
InChIInChI=1S/C21H25N3O4/c1-11(2)21(19(27)28)15-14(17(25)24(18(15)26)20(3,4)5)16(23-21)13-8-6-7-12(9-13)10-22/h6-9,11,14-16,23H,1-5H3,(H,27,28)
InChIKeyWQSQGKDVSOSEOY-UHFFFAOYSA-N
XLogP2.08
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-tert-butyl-1-(3-cyanophenyl)-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-cyanophenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3467874) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1(C(=O)O)NC(c2cccc(C#N)c2)C2C(=O)N(C(C)(C)C)C(=O)C21.
What is the InChIKey of 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?
The InChIKey is WQSQGKDVSOSEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-11(2)21(19(27)28)15-14(17(25)24(18(15)26)20(3,4)5)16(23-21)13-8-6-7-12(9-13)10-22/h6-9,11,14-16,23H,1-5H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 383.45 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3467874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).