2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid

C17H21NO4 — CID 110458273

IUPAC2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)c1ccc(CC2CC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C17H21NO4/c1-17(2,3)13-6-4-11(5-7-13)8-12-9-14(19)18(16(12)22)10-15(20)21/h4-7,12H,8-10H2,1-3H3,(H,20,21)
InChIKeyREAQWFBBAMVXEI-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.99
Rot. Bonds4

About 2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid

2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 110458273) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID110458273
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)c1ccc(CC2CC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C17H21NO4/c1-17(2,3)13-6-4-11(5-7-13)8-12-9-14(19)18(16(12)22)10-15(20)21/h4-7,12H,8-10H2,1-3H3,(H,20,21)
InChIKeyREAQWFBBAMVXEI-UHFFFAOYSA-N
XLogP1.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 110458273) is 2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid is CC(C)(C)c1ccc(CC2CC(=O)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is REAQWFBBAMVXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(2,3)13-6-4-11(5-7-13)8-12-9-14(19)18(16(12)22)10-15(20)21/h4-7,12H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 303.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 110458273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).