ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate

C16H19BrFNO4 — CID 78766115

IUPACethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H19BrFNO4/c1-2-22-16(21)11-5-7-19(8-6-11)15(20)10-23-14-4-3-12(17)9-13(14)18/h3-4,9,11H,2,5-8,10H2,1H3
InChIKeyNICIIRGVTPSLIT-UHFFFAOYSA-N
MW388.23 g/mol
LogP2.77
Rot. Bonds5

About ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate (PubChem CID 78766115) has the molecular formula C16H19BrFNO4 and a molecular weight of 388.23 g/mol. Its IUPAC name is ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
PubChem CID78766115
Molecular FormulaC16H19BrFNO4
Molecular Weight388.23 g/mol
Exact Mass387.05
IUPAC Nameethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H19BrFNO4/c1-2-22-16(21)11-5-7-19(8-6-11)15(20)10-23-14-4-3-12(17)9-13(14)18/h3-4,9,11H,2,5-8,10H2,1H3
InChIKeyNICIIRGVTPSLIT-UHFFFAOYSA-N
XLogP2.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate
CID 112733560
ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 55339040
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55813073
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-N-phenylpiperidine-4-carboxamide
CID 25477037
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 119485838
ethyl 1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxylate
CID 28826033
ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 2346503
2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119637827
ethyl 1-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977314
ethyl 1-(5-bromo-2-methoxybenzoyl)piperidine-4-carboxylate
CID 17230871
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
CID 115918563

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate (CID 78766115) is ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2F)CC1.
What is the InChIKey of ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate?
The InChIKey is NICIIRGVTPSLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO4/c1-2-22-16(21)11-5-7-19(8-6-11)15(20)10-23-14-4-3-12(17)9-13(14)18/h3-4,9,11H,2,5-8,10H2,1H3.
What are the key properties of ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate has a molecular weight of 388.23 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 78766115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).