ethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate

C16H19Br2NO4 — CID 1109012

IUPACethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2Br)CC1
InChIInChI=1S/C16H19Br2NO4/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
InChIKeySGBOCXAFDANXPI-UHFFFAOYSA-N
MW449.14 g/mol
LogP3.39
Rot. Bonds5

About ethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate (PubChem CID 1109012) has the molecular formula C16H19Br2NO4 and a molecular weight of 449.14 g/mol. Its IUPAC name is ethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate
PubChem CID1109012
Molecular FormulaC16H19Br2NO4
Molecular Weight449.14 g/mol
Exact Mass446.97
IUPAC Nameethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2Br)CC1
InChIInChI=1S/C16H19Br2NO4/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
InChIKeySGBOCXAFDANXPI-UHFFFAOYSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.14
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate (CID 1109012) is ethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2Br)CC1.
What is the InChIKey of ethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate?
The InChIKey is SGBOCXAFDANXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NO4/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-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate has a molecular weight of 449.14 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,4-dibromophenoxy)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 1109012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).