4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid

C16H18Cl2N2O4 — CID 119172762

IUPAC4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CCN(c2cc(Cl)ccc2Cl)C1=O
InChIInChI=1S/C16H18Cl2N2O4/c1-19(7-2-3-14(21)22)15(23)11-6-8-20(16(11)24)13-9-10(17)4-5-12(13)18/h4-5,9,11H,2-3,6-8H2,1H3,(H,21,22)
InChIKeyDQAAJHXXHMUNGH-UHFFFAOYSA-N
MW373.24 g/mol
LogP2.67
Rot. Bonds6

About 4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid

4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid (PubChem CID 119172762) has the molecular formula C16H18Cl2N2O4 and a molecular weight of 373.24 g/mol. Its IUPAC name is 4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid
PubChem CID119172762
Molecular FormulaC16H18Cl2N2O4
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Name4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CCN(c2cc(Cl)ccc2Cl)C1=O
InChIInChI=1S/C16H18Cl2N2O4/c1-19(7-2-3-14(21)22)15(23)11-6-8-20(16(11)24)13-9-10(17)4-5-12(13)18/h4-5,9,11H,2-3,6-8H2,1H3,(H,21,22)
InChIKeyDQAAJHXXHMUNGH-UHFFFAOYSA-N
XLogP2.67
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid (CID 119172762) is 4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)C1CCN(c2cc(Cl)ccc2Cl)C1=O.
What is the InChIKey of 4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid?
The InChIKey is DQAAJHXXHMUNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O4/c1-19(7-2-3-14(21)22)15(23)11-6-8-20(16(11)24)13-9-10(17)4-5-12(13)18/h4-5,9,11H,2-3,6-8H2,1H3,(H,21,22).
What are the key properties of 4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid?
4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid has a molecular weight of 373.24 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 119172762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).