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

C14H15NO4 — CID 2909646

IUPAC2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESCc1ccc(CC2CC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C14H15NO4/c1-9-2-4-10(5-3-9)6-11-7-12(16)15(14(11)19)8-13(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)
InChIKeyPVQBMRARXZDVQT-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.00
Rot. Bonds4

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

2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 2909646) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID2909646
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESCc1ccc(CC2CC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C14H15NO4/c1-9-2-4-10(5-3-9)6-11-7-12(16)15(14(11)19)8-13(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)
InChIKeyPVQBMRARXZDVQT-UHFFFAOYSA-N
XLogP1.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 2909646) is 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid is Cc1ccc(CC2CC(=O)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is PVQBMRARXZDVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9-2-4-10(5-3-9)6-11-7-12(16)15(14(11)19)8-13(17)18/h2-5,11H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 261.28 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 2909646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).