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

C14H15NO4 — CID 105345382

IUPAC2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid
SMILESCC1CC(=O)N(Cc2ccc(CC(=O)O)cc2)C1=O
InChIInChI=1S/C14H15NO4/c1-9-6-12(16)15(14(9)19)8-11-4-2-10(3-5-11)7-13(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKeyMHJGHSJNRIQFBJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.21
Rot. Bonds4

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

2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid (PubChem CID 105345382) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid
PubChem CID105345382
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid
SMILESCC1CC(=O)N(Cc2ccc(CC(=O)O)cc2)C1=O
InChIInChI=1S/C14H15NO4/c1-9-6-12(16)15(14(9)19)8-11-4-2-10(3-5-11)7-13(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKeyMHJGHSJNRIQFBJ-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
1-Acetyl-2-phenylpyrrolidine-2-carboxylic acid
CID 3809436
4-((2-Oxopyrrolidin-1-yl)methyl)benzoic acid
CID 4962200
4-((2,5-Dioxopyrrolidin-1-yl)methyl)benzoic acid
CID 16226831
alpha-(Acetylmethylamino)-benzeneacetic acid
CID 3861124
2-[3-[(4-Methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 3122021
1-Cyclohexyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 3745249
[3-(4-Methyl-benzyl)-2,5-dioxo-pyrrolidin-1-yl]-acetic acid
CID 2909646
1-(4-Ethylbenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2967277
1-(4-Isopropylbenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3918504
1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 17389686
4-[(Dimethylamino)carbonyl]-benzeneacetic acid
CID 11528571

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid (CID 105345382) is 2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid is CC1CC(=O)N(Cc2ccc(CC(=O)O)cc2)C1=O.
What is the InChIKey of 2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is MHJGHSJNRIQFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9-6-12(16)15(14(9)19)8-11-4-2-10(3-5-11)7-13(17)18/h2-5,9H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid?
2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid has a molecular weight of 261.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 105345382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).