ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate

C15H18FN3O6 — CID 46484700

IUPACethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C15H18FN3O6/c1-2-24-15(21)18-7-5-17(6-8-18)14(20)10-25-13-4-3-11(19(22)23)9-12(13)16/h3-4,9H,2,5-8,10H2,1H3
InChIKeyOFLBCLNOOKMDGG-UHFFFAOYSA-N
MW355.32 g/mol
LogP1.41
Rot. Bonds5

About ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate (PubChem CID 46484700) has the molecular formula C15H18FN3O6 and a molecular weight of 355.32 g/mol. Its IUPAC name is ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate
PubChem CID46484700
Molecular FormulaC15H18FN3O6
Molecular Weight355.32 g/mol
Exact Mass355.12
IUPAC Nameethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C15H18FN3O6/c1-2-24-15(21)18-7-5-17(6-8-18)14(20)10-25-13-4-3-11(19(22)23)9-12(13)16/h3-4,9H,2,5-8,10H2,1H3
InChIKeyOFLBCLNOOKMDGG-UHFFFAOYSA-N
XLogP1.41
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 55733558
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
1-cyclopropyl-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 63903842
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047
2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902
2-(2,4-dichlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868377
2-(2,5-dimethylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2911845
2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55849111

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate (CID 46484700) is ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate?
The InChIKey is OFLBCLNOOKMDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O6/c1-2-24-15(21)18-7-5-17(6-8-18)14(20)10-25-13-4-3-11(19(22)23)9-12(13)16/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate has a molecular weight of 355.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 46484700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).