ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate

C13H13ClFNO3 — CID 118144214

IUPACethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NCC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO3/c1-2-19-13(18)11-8(6-16-12(11)17)7-3-4-10(15)9(14)5-7/h3-5,8,11H,2,6H2,1H3,(H,16,17)
InChIKeyNYULZYMDINYINJ-UHFFFAOYSA-N
MW285.70 g/mol
LogP1.87
Rot. Bonds3

About ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate

ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 118144214) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID118144214
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Nameethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NCC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO3/c1-2-19-13(18)11-8(6-16-12(11)17)7-3-4-10(15)9(14)5-7/h3-5,8,11H,2,6H2,1H3,(H,16,17)
InChIKeyNYULZYMDINYINJ-UHFFFAOYSA-N
XLogP1.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 313653
Methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 658845
Ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 659775
4-[2-(3-Chloro-phenyl)-acetylamino]-butyric acid pentyl ester
CID 11198157
Methyl 3-(3-chlorophenyl)pyrrolidine-3-carboxylate hydrochloride
CID 138991359
rac-methyl (3R,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate hydrochloride
CID 145905499
rac-methyl (3R,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate
CID 129494082
ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate
CID 135031177
Methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate
CID 2841204
ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 11173193
ethyl (3S,4R)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 40476238
Ethyl (4r,3s)-5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 67206657

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate (CID 118144214) is ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate is CCOC(=O)C1C(=O)NCC1c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is NYULZYMDINYINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-2-19-13(18)11-8(6-16-12(11)17)7-3-4-10(15)9(14)5-7/h3-5,8,11H,2,6H2,1H3,(H,16,17).
What are the key properties of ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate?
ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 285.70 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 118144214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).