ethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate

C13H14FNO3 — CID 23052751

IUPACethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(c2ccccc2F)CC1=O
InChIInChI=1S/C13H14FNO3/c1-2-18-13(17)9-7-15(8-12(9)16)11-6-4-3-5-10(11)14/h3-6,9H,2,7-8H2,1H3
InChIKeyHCVXZIDLSICSHK-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.39
Rot. Bonds3

About ethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate

ethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate (PubChem CID 23052751) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is ethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate
PubChem CID23052751
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Nameethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(c2ccccc2F)CC1=O
InChIInChI=1S/C13H14FNO3/c1-2-18-13(17)9-7-15(8-12(9)16)11-6-4-3-5-10(11)14/h3-6,9H,2,7-8H2,1H3
InChIKeyHCVXZIDLSICSHK-UHFFFAOYSA-N
XLogP1.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.39
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 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate (CID 23052751) is ethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CN(c2ccccc2F)CC1=O.
What is the InChIKey of ethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate?
The InChIKey is HCVXZIDLSICSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-2-18-13(17)9-7-15(8-12(9)16)11-6-4-3-5-10(11)14/h3-6,9H,2,7-8H2,1H3.
What are the key properties of ethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate?
ethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluorophenyl)-4-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23052751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).