4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid

C14H18FN3O3 — CID 87798702

IUPAC4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
SMILESCNC1(CC=O)CN(c2ccc(F)cc2)CCN1C(=O)O
InChIInChI=1S/C14H18FN3O3/c1-16-14(6-9-19)10-17(7-8-18(14)13(20)21)12-4-2-11(15)3-5-12/h2-5,9,16H,6-8,10H2,1H3,(H,20,21)
InChIKeyHCLCNWAKGNDYDL-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.13
Rot. Bonds4

About 4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid

4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid (PubChem CID 87798702) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
PubChem CID87798702
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
SMILESCNC1(CC=O)CN(c2ccc(F)cc2)CCN1C(=O)O
InChIInChI=1S/C14H18FN3O3/c1-16-14(6-9-19)10-17(7-8-18(14)13(20)21)12-4-2-11(15)3-5-12/h2-5,9,16H,6-8,10H2,1H3,(H,20,21)
InChIKeyHCLCNWAKGNDYDL-UHFFFAOYSA-N
XLogP1.13
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methylhydrazinyl)ethanone
CID 142843333
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298
N-[(E)-but-1-enyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108910602
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
3-fluoro-1-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 115055627
1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4083768
4-[4-(4-fluorophenyl)piperazin-1-yl]benzaldehyde
CID 28603665
(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N,2-dihydroxy-4-oxobutanamide
CID 87818028
3-(ethylamino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 62832473
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 22687094
N-(2-acetamidoethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 108514164
N-[4-(4-fluorophenyl)piperazin-1-yl]hexadecanamide
CID 46230417

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid (CID 87798702) is 4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid is CNC1(CC=O)CN(c2ccc(F)cc2)CCN1C(=O)O.
What is the InChIKey of 4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
The InChIKey is HCLCNWAKGNDYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-16-14(6-9-19)10-17(7-8-18(14)13(20)21)12-4-2-11(15)3-5-12/h2-5,9,16H,6-8,10H2,1H3,(H,20,21).
What are the key properties of 4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 87798702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).