[1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate

C13H15FN2O3 — CID 68896399

IUPAC[1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate
SMILESCC(=O)OC1CNCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C13H15FN2O3/c1-9(17)19-13-7-15-6-12(18)16(13)8-10-2-4-11(14)5-3-10/h2-5,13,15H,6-8H2,1H3
InChIKeyXIIBEJIPZQSDRC-UHFFFAOYSA-N
MW266.27 g/mol
LogP0.65
Rot. Bonds3

About [1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate

[1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate (PubChem CID 68896399) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate
PubChem CID68896399
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name[1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate
SMILESCC(=O)OC1CNCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C13H15FN2O3/c1-9(17)19-13-7-15-6-12(18)16(13)8-10-2-4-11(14)5-3-10/h2-5,13,15H,6-8H2,1H3
InChIKeyXIIBEJIPZQSDRC-UHFFFAOYSA-N
XLogP0.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3042469
ethane;1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 142142989
5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid
CID 68837417
1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid
CID 171923482
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
(2R)-1-[(4-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 86329900
N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 95555186
[2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 14843095
2-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
CID 95556316
3-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N,N-dimethylpropanamide
CID 95524892
(4-fluorophenyl)methyl acetate
CID 14793785
4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56867661

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate (CID 68896399) is [1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate is CC(=O)OC1CNCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate?
The InChIKey is XIIBEJIPZQSDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-9(17)19-13-7-15-6-12(18)16(13)8-10-2-4-11(14)5-3-10/h2-5,13,15H,6-8H2,1H3.
What are the key properties of [1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate?
[1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate has a molecular weight of 266.27 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]-6-oxopiperazin-2-yl] acetate is sourced from PubChem (CID 68896399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).