ethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate

C15H18ClNO3 — CID 57171398

IUPACethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C15H18ClNO3/c1-2-20-15(19)13(17-9-3-4-10-17)14(18)11-5-7-12(16)8-6-11/h5-8,13H,2-4,9-10H2,1H3
InChIKeyLVYOOOCLLXNMLH-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.55
Rot. Bonds5

About ethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate

ethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate (PubChem CID 57171398) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
PubChem CID57171398
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Nameethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C15H18ClNO3/c1-2-20-15(19)13(17-9-3-4-10-17)14(18)11-5-7-12(16)8-6-11/h5-8,13H,2-4,9-10H2,1H3
InChIKeyLVYOOOCLLXNMLH-UHFFFAOYSA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate (CID 57171398) is ethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate is CCOC(=O)C(C(=O)c1ccc(Cl)cc1)N1CCCC1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate?
The InChIKey is LVYOOOCLLXNMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-2-20-15(19)13(17-9-3-4-10-17)14(18)11-5-7-12(16)8-6-11/h5-8,13H,2-4,9-10H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate?
ethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate has a molecular weight of 295.77 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 57171398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).