ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate

C17H19BrFNO5 — CID 55339040

IUPACethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C17H19BrFNO5/c1-2-24-16(22)11-5-7-20(8-6-11)15(21)10-25-17(23)13-9-12(18)3-4-14(13)19/h3-4,9,11H,2,5-8,10H2,1H3
InChIKeyLQWWXPWWNCSQDD-UHFFFAOYSA-N
MW416.24 g/mol
LogP2.55
Rot. Bonds5

About ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 55339040) has the molecular formula C17H19BrFNO5 and a molecular weight of 416.24 g/mol. Its IUPAC name is ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID55339040
Molecular FormulaC17H19BrFNO5
Molecular Weight416.24 g/mol
Exact Mass415.04
IUPAC Nameethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C17H19BrFNO5/c1-2-24-16(22)11-5-7-20(8-6-11)15(21)10-25-17(23)13-9-12(18)3-4-14(13)19/h3-4,9,11H,2,5-8,10H2,1H3
InChIKeyLQWWXPWWNCSQDD-UHFFFAOYSA-N
XLogP2.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxylate
CID 28826033
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115
ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 2346503
ethyl 1-[2-(5-chloro-2-hydroxybenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 8604247
ethyl 1-[2-(2,5-dimethylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23990490
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 36791037
ethyl 1-[2-(1,5-dimethylpyrrole-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 55449417
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 1-(5-bromo-2-methoxybenzoyl)piperidine-4-carboxylate
CID 17230871
ethyl 1-[2-[2-(methanesulfonamido)benzoyl]oxyacetyl]piperidine-4-carboxylate
CID 7740885
ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate
CID 48636711
ethyl 1-[2-(1,5-dimethylpyrazole-4-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 55495300

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate (CID 55339040) is ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)c2cc(Br)ccc2F)CC1.
What is the InChIKey of ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is LQWWXPWWNCSQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO5/c1-2-24-16(22)11-5-7-20(8-6-11)15(21)10-25-17(23)13-9-12(18)3-4-14(13)19/h3-4,9,11H,2,5-8,10H2,1H3.
What are the key properties of ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 416.24 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 55339040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).