5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C26H27N3O5 — CID 3871419

IUPAC5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3cccc(C#N)c3)NC(COCc3ccccc3)(C(=O)O)C2C1=O
InChIInChI=1S/C26H27N3O5/c1-25(2,3)29-22(30)19-20(23(29)31)26(24(32)33,15-34-14-16-8-5-4-6-9-16)28-21(19)18-11-7-10-17(12-18)13-27/h4-12,19-21,28H,14-15H2,1-3H3,(H,32,33)
InChIKeyNNTVNNOQPQAABP-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.64
Rot. Bonds6

About 5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3871419) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3871419
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3cccc(C#N)c3)NC(COCc3ccccc3)(C(=O)O)C2C1=O
InChIInChI=1S/C26H27N3O5/c1-25(2,3)29-22(30)19-20(23(29)31)26(24(32)33,15-34-14-16-8-5-4-6-9-16)28-21(19)18-11-7-10-17(12-18)13-27/h4-12,19-21,28H,14-15H2,1-3H3,(H,32,33)
InChIKeyNNTVNNOQPQAABP-UHFFFAOYSA-N
XLogP2.64
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3871419) is 5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)(C)N1C(=O)C2C(c3cccc(C#N)c3)NC(COCc3ccccc3)(C(=O)O)C2C1=O.
What is the InChIKey of 5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is NNTVNNOQPQAABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-25(2,3)29-22(30)19-20(23(29)31)26(24(32)33,15-34-14-16-8-5-4-6-9-16)28-21(19)18-11-7-10-17(12-18)13-27/h4-12,19-21,28H,14-15H2,1-3H3,(H,32,33).
What are the key properties of 5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 461.52 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3871419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).