ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate

C16H20FN3O4 — CID 108530680

IUPACethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FN3O4/c1-2-24-16(23)20-9-7-19(8-10-20)15(22)14(21)18-11-12-3-5-13(17)6-4-12/h3-6H,2,7-11H2,1H3,(H,18,21)
InChIKeyKDFGIWYEGPAGNI-UHFFFAOYSA-N
MW337.35 g/mol
LogP0.74
Rot. Bonds3

About ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate

ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 108530680) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID108530680
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Nameethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FN3O4/c1-2-24-16(23)20-9-7-19(8-10-20)15(22)14(21)18-11-12-3-5-13(17)6-4-12/h3-6H,2,7-11H2,1H3,(H,18,21)
InChIKeyKDFGIWYEGPAGNI-UHFFFAOYSA-N
XLogP0.74
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2-oxoacetamide
CID 108529654
ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113107632
ethyl 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]piperazine-1-carboxylate
CID 109211400
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
CID 60637699
N-[(4-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 108517042
ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 108975803
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
N-[(4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 108523035
ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate
CID 110305627
ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate
CID 44995824
ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108977457
ethyl 4-[2-(methylamino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108526200

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate (CID 108530680) is ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is KDFGIWYEGPAGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4/c1-2-24-16(23)20-9-7-19(8-10-20)15(22)14(21)18-11-12-3-5-13(17)6-4-12/h3-6H,2,7-11H2,1H3,(H,18,21).
What are the key properties of ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 337.35 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 108530680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).