3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid

C16H19NO4 — CID 62946930

IUPAC3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
SMILESCCC1(CC)CC(=O)N(c2cccc(C(=O)O)c2C)C1=O
InChIInChI=1S/C16H19NO4/c1-4-16(5-2)9-13(18)17(15(16)21)12-8-6-7-11(10(12)3)14(19)20/h6-8H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyJOVXKQLVYHSWOW-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.76
Rot. Bonds4

About 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid

3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid (PubChem CID 62946930) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
PubChem CID62946930
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
SMILESCCC1(CC)CC(=O)N(c2cccc(C(=O)O)c2C)C1=O
InChIInChI=1S/C16H19NO4/c1-4-16(5-2)9-13(18)17(15(16)21)12-8-6-7-11(10(12)3)14(19)20/h6-8H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyJOVXKQLVYHSWOW-UHFFFAOYSA-N
XLogP2.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.76
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

2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 43437618
3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 43437473
3-(3,5-dioxothiomorpholin-4-yl)-2-methylbenzoic acid
CID 104570426
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid
CID 51576502
2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylic acid
CID 63614011
2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 43437490
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid
CID 79875095
2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid
CID 43437399
2-methyl-3-(3-propylazetidin-1-yl)benzoic acid
CID 79694658
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
1-(3-amino-2-methylphenyl)-3,3-dimethylpyrrolidine-2,5-dione
CID 65298123
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid?
The IUPAC name of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid (CID 62946930) is 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid is CCC1(CC)CC(=O)N(c2cccc(C(=O)O)c2C)C1=O.
What is the InChIKey of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid?
The InChIKey is JOVXKQLVYHSWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-16(5-2)9-13(18)17(15(16)21)12-8-6-7-11(10(12)3)14(19)20/h6-8H,4-5,9H2,1-3H3,(H,19,20).
What are the key properties of 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid?
3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid is sourced from PubChem (CID 62946930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).