(1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C21H28N2O5 — CID 11894061

About (1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 11894061) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 11894061
• Molecular Formula: C21H28N2O5
• Molecular Weight: 388.46 g/mol
• Exact Mass: 388.20
• IUPAC Name: (1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@](CC(C)C)(C(=O)O)N[C@H]2c1ccccc1O
• InChI: InChI=1S/C21H28N2O5/c1-4-5-10-23-18(25)15-16(19(23)26)21(20(27)28,11-12(2)3)22-17(15)13-8-6-7-9-14(13)24/h6-9,12,15-17,22,24H,4-5,10-11H2,1-3H3,(H,27,28)/t15-,16-,17-,21+/m0/s1
• InChIKey: WTQZZTGGLKXCSY-NWZZKEMCSA-N
• XLogP: 2.31
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.46
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of (1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 11894061) is (1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for (1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for (1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@](CC(C)C)(C(=O)O)N[C@H]2c1ccccc1O.

What is the InChIKey of (1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is WTQZZTGGLKXCSY-NWZZKEMCSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-4-5-10-23-18(25)15-16(19(23)26)21(20(27)28,11-12(2)3)22-17(15)13-8-6-7-9-14(13)24/h6-9,12,15-17,22,24H,4-5,10-11H2,1-3H3,(H,27,28)/t15-,16-,17-,21+/m0/s1.

What are the key properties of (1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

(1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 11894061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).