ethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate

C18H24BrNO4 — CID 1328530

IUPACethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2cc(C)c(Br)c(C)c2)CC1
InChIInChI=1S/C18H24BrNO4/c1-4-23-18(22)14-5-7-20(8-6-14)16(21)11-24-15-9-12(2)17(19)13(3)10-15/h9-10,14H,4-8,11H2,1-3H3
InChIKeyBUWOAUWEDIHFMO-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.25
Rot. Bonds5

About ethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate (PubChem CID 1328530) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is ethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
PubChem CID1328530
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Nameethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2cc(C)c(Br)c(C)c2)CC1
InChIInChI=1S/C18H24BrNO4/c1-4-23-18(22)14-5-7-20(8-6-14)16(21)11-24-15-9-12(2)17(19)13(3)10-15/h9-10,14H,4-8,11H2,1-3H3
InChIKeyBUWOAUWEDIHFMO-UHFFFAOYSA-N
XLogP3.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate (CID 1328530) is ethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COc2cc(C)c(Br)c(C)c2)CC1.
What is the InChIKey of ethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate?
The InChIKey is BUWOAUWEDIHFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-4-23-18(22)14-5-7-20(8-6-14)16(21)11-24-15-9-12(2)17(19)13(3)10-15/h9-10,14H,4-8,11H2,1-3H3.
What are the key properties of ethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 3.25, 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-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 1328530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).