methyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate

C13H13ClFNO3 — CID 168687640

IUPACmethyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(N2CC(Cl)CC2=O)cc1F
InChIInChI=1S/C13H13ClFNO3/c1-19-13(18)4-8-2-3-10(6-11(8)15)16-7-9(14)5-12(16)17/h2-3,6,9H,4-5,7H2,1H3
InChIKeyDHIZWYDFXJJNDZ-UHFFFAOYSA-N
MW285.70 g/mol
LogP1.89
Rot. Bonds3

About methyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate

methyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate (PubChem CID 168687640) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is methyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate
PubChem CID168687640
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Namemethyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(N2CC(Cl)CC2=O)cc1F
InChIInChI=1S/C13H13ClFNO3/c1-19-13(18)4-8-2-3-10(6-11(8)15)16-7-9(14)5-12(16)17/h2-3,6,9H,4-5,7H2,1H3
InChIKeyDHIZWYDFXJJNDZ-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
CID 168687685
1-(4-amino-3-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688048
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670042
methyl 2-fluoro-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717283
4-chloro-1-[4-(methoxymethyl)phenyl]pyrrolidin-2-one
CID 168687750
4-chloro-1-(4-chlorophenyl)pyrrolidin-2-one
CID 168689223
methyl 2-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]acetate
CID 10423122
methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708416
methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate
CID 168672954
methyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693290
2-chloro-4-(4-chloro-2-oxopyrrolidin-1-yl)-N-methylbenzamide
CID 168687616
4-chloro-1-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168687823

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate (CID 168687640) is methyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate is COC(=O)Cc1ccc(N2CC(Cl)CC2=O)cc1F.
What is the InChIKey of methyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate?
The InChIKey is DHIZWYDFXJJNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-19-13(18)4-8-2-3-10(6-11(8)15)16-7-9(14)5-12(16)17/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of methyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate?
methyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate has a molecular weight of 285.70 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorophenyl]acetate is sourced from PubChem (CID 168687640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).