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

C16H19NO4 — CID 43437490

IUPAC2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
SMILESCCC1(CC)CC(=O)N(c2ccc(CC(=O)O)cc2)C1=O
InChIInChI=1S/C16H19NO4/c1-3-16(4-2)10-13(18)17(15(16)21)12-7-5-11(6-8-12)9-14(19)20/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyAZTQYLZHMWABAL-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.38
Rot. Bonds5

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

2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid (PubChem CID 43437490) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
PubChem CID43437490
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
SMILESCCC1(CC)CC(=O)N(c2ccc(CC(=O)O)cc2)C1=O
InChIInChI=1S/C16H19NO4/c1-3-16(4-2)10-13(18)17(15(16)21)12-7-5-11(6-8-12)9-14(19)20/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyAZTQYLZHMWABAL-UHFFFAOYSA-N
XLogP2.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.38
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-(3-chloro-4-hydroxyphenyl)-3,3-diethylpyrrolidine-2,5-dione
CID 64787339
1-(3-amino-4-methylphenyl)-3,3-diethylpyrrolidine-2,5-dione
CID 43437304
2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 54905077
3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 43437473
3,3-diethyl-1-phenylpiperidine-2,6-dione
CID 3028428
2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid
CID 54162157
2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 43437618
2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid
CID 79687346
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
3-[2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76906643
2-(4-aminophenyl)acetic acid;propanoic acid
CID 175478961
3,3-diethyl-1-(5-iodo-2-pyridinyl)pyrrolidine-2,5-dione
CID 65100869

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid (CID 43437490) is 2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid is CCC1(CC)CC(=O)N(c2ccc(CC(=O)O)cc2)C1=O.
What is the InChIKey of 2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid?
The InChIKey is AZTQYLZHMWABAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-16(4-2)10-13(18)17(15(16)21)12-7-5-11(6-8-12)9-14(19)20/h5-8H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid?
2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid has a molecular weight of 289.33 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid is sourced from PubChem (CID 43437490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).