4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid

C19H17NO4 — CID 2973798

IUPAC4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid
SMILESCC(c1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C19H17NO4/c1-12(13-5-3-2-4-6-13)16-11-17(21)20(18(16)22)15-9-7-14(8-10-15)19(23)24/h2-10,12,16H,11H2,1H3,(H,23,24)
InChIKeyZCCQODJOMKRZOE-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.07
Rot. Bonds4

About 4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid

4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 2973798) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID2973798
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid
SMILESCC(c1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C19H17NO4/c1-12(13-5-3-2-4-6-13)16-11-17(21)20(18(16)22)15-9-7-14(8-10-15)19(23)24/h2-10,12,16H,11H2,1H3,(H,23,24)
InChIKeyZCCQODJOMKRZOE-UHFFFAOYSA-N
XLogP3.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.07
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 4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid (CID 2973798) is 4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid is CC(c1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is ZCCQODJOMKRZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12(13-5-3-2-4-6-13)16-11-17(21)20(18(16)22)15-9-7-14(8-10-15)19(23)24/h2-10,12,16H,11H2,1H3,(H,23,24).
What are the key properties of 4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid?
4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 2973798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).