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

C17H20N2O5 — CID 3875712

IUPAC1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)N1C(=O)C2C(c3ccccc3O)NC(C)(C(=O)O)C2C1=O
InChIInChI=1S/C17H20N2O5/c1-8(2)19-14(21)11-12(15(19)22)17(3,16(23)24)18-13(11)9-6-4-5-7-10(9)20/h4-8,11-13,18,20H,1-3H3,(H,23,24)
InChIKeyPYLBGKORTKMTSH-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.89
Rot. Bonds3

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

1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3875712) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3875712
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)N1C(=O)C2C(c3ccccc3O)NC(C)(C(=O)O)C2C1=O
InChIInChI=1S/C17H20N2O5/c1-8(2)19-14(21)11-12(15(19)22)17(3,16(23)24)18-13(11)9-6-4-5-7-10(9)20/h4-8,11-13,18,20H,1-3H3,(H,23,24)
InChIKeyPYLBGKORTKMTSH-UHFFFAOYSA-N
XLogP0.89
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3875712) is 1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)N1C(=O)C2C(c3ccccc3O)NC(C)(C(=O)O)C2C1=O.
What is the InChIKey of 1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is PYLBGKORTKMTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-8(2)19-14(21)11-12(15(19)22)17(3,16(23)24)18-13(11)9-6-4-5-7-10(9)20/h4-8,11-13,18,20H,1-3H3,(H,23,24).
What are the key properties of 1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3875712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).