methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate

C13H15FN2O3 — CID 112683958

IUPACmethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C13H15FN2O3/c1-19-13(18)12(17)16-8-6-15(7-9-16)11-5-3-2-4-10(11)14/h2-5H,6-9H2,1H3
InChIKeyROZSVKGZRGECDN-UHFFFAOYSA-N
MW266.27 g/mol
LogP0.65
Rot. Bonds1

About methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate

methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate (PubChem CID 112683958) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
PubChem CID112683958
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Namemethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C13H15FN2O3/c1-19-13(18)12(17)16-8-6-15(7-9-16)11-5-3-2-4-10(11)14/h2-5H,6-9H2,1H3
InChIKeyROZSVKGZRGECDN-UHFFFAOYSA-N
XLogP0.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 3597509
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 108521142
4-(2-fluorophenyl)-N-methoxypiperazine-1-carboxamide
CID 47139754
2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetohydrazide
CID 54936333
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 108532363
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 108504673
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methoxy-2-phenylethanone
CID 95577530
4-(2-fluorophenyl)-N,N-dimethylpiperazine-1-carboxamide
CID 3757399
(E)-3-(2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylprop-2-en-1-one
CID 110298667
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-hydroxyethyl)-2-oxoacetamide
CID 108528013
N-(2,4-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902700
N-(2,5-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate (CID 112683958) is methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate is COC(=O)C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate?
The InChIKey is ROZSVKGZRGECDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-19-13(18)12(17)16-8-6-15(7-9-16)11-5-3-2-4-10(11)14/h2-5H,6-9H2,1H3.
What are the key properties of methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate?
methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate has a molecular weight of 266.27 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 112683958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).