methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C13H13ClFNO3 — CID 154854167

IUPACmethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C13H13ClFNO3/c1-19-13(18)9-5-12(17)16(7-9)6-8-2-3-11(15)10(14)4-8/h2-4,9H,5-7H2,1H3
InChIKeyAINXFTLWHCXNAY-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.00
Rot. Bonds3

About methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 154854167) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID154854167
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Namemethyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C13H13ClFNO3/c1-19-13(18)9-5-12(17)16(7-9)6-8-2-3-11(15)10(14)4-8/h2-4,9H,5-7H2,1H3
InChIKeyAINXFTLWHCXNAY-UHFFFAOYSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-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 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 154854167) is methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is AINXFTLWHCXNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-19-13(18)9-5-12(17)16(7-9)6-8-2-3-11(15)10(14)4-8/h2-4,9H,5-7H2,1H3.
What are the key properties of methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 285.70 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 154854167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).