methyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate

C13H14FNO3 — CID 168869844

IUPACmethyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(c2ccc(F)cc2)N(C)C1=O
InChIInChI=1S/C13H14FNO3/c1-15-11(8-3-5-9(14)6-4-8)7-10(12(15)16)13(17)18-2/h3-6,10-11H,7H2,1-2H3
InChIKeyWJWAZEWKGHJWEN-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.52
Rot. Bonds2

About methyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate

methyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 168869844) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate
PubChem CID168869844
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Namemethyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(c2ccc(F)cc2)N(C)C1=O
InChIInChI=1S/C13H14FNO3/c1-15-11(8-3-5-9(14)6-4-8)7-10(12(15)16)13(17)18-2/h3-6,10-11H,7H2,1-2H3
InChIKeyWJWAZEWKGHJWEN-UHFFFAOYSA-N
XLogP1.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate 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 methyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate (CID 168869844) is methyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(c2ccc(F)cc2)N(C)C1=O.
What is the InChIKey of methyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is WJWAZEWKGHJWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-15-11(8-3-5-9(14)6-4-8)7-10(12(15)16)13(17)18-2/h3-6,10-11H,7H2,1-2H3.
What are the key properties of methyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate?
methyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168869844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).