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

C18H22N2O6 — CID 3722573

IUPAC5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3ccccc3O)NC(CO)(C(=O)O)C2C1=O
InChIInChI=1S/C18H22N2O6/c1-17(2,3)20-14(23)11-12(15(20)24)18(8-21,16(25)26)19-13(11)9-6-4-5-7-10(9)22/h4-7,11-13,19,21-22H,8H2,1-3H3,(H,25,26)
InChIKeyLMQMIVHOKFXTCX-UHFFFAOYSA-N
MW362.38 g/mol
LogP0.25
Rot. Bonds3

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

5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3722573) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3722573
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3ccccc3O)NC(CO)(C(=O)O)C2C1=O
InChIInChI=1S/C18H22N2O6/c1-17(2,3)20-14(23)11-12(15(20)24)18(8-21,16(25)26)19-13(11)9-6-4-5-7-10(9)22/h4-7,11-13,19,21-22H,8H2,1-3H3,(H,25,26)
InChIKeyLMQMIVHOKFXTCX-UHFFFAOYSA-N
XLogP0.25
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3722573) is 5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)(C)N1C(=O)C2C(c3ccccc3O)NC(CO)(C(=O)O)C2C1=O.
What is the InChIKey of 5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is LMQMIVHOKFXTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-17(2,3)20-14(23)11-12(15(20)24)18(8-21,16(25)26)19-13(11)9-6-4-5-7-10(9)22/h4-7,11-13,19,21-22H,8H2,1-3H3,(H,25,26).
What are the key properties of 5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of 0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(hydroxymethyl)-1-(2-hydroxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3722573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).