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

C17H22BrNO4 — CID 1048437

IUPACethyl 1-[2-(4-bromo-2-methylphenoxy)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2C)CC1
InChIInChI=1S/C17H22BrNO4/c1-3-22-17(21)13-6-8-19(9-7-13)16(20)11-23-15-5-4-14(18)10-12(15)2/h4-5,10,13H,3,6-9,11H2,1-2H3
InChIKeyGJYGBHPGHOZZMY-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.94
Rot. Bonds5

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

ethyl 1-[2-(4-bromo-2-methylphenoxy)acetyl]piperidine-4-carboxylate (PubChem CID 1048437) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is ethyl 1-[2-(4-bromo-2-methylphenoxy)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-bromo-2-methylphenoxy)acetyl]piperidine-4-carboxylate
PubChem CID1048437
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Nameethyl 1-[2-(4-bromo-2-methylphenoxy)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2C)CC1
InChIInChI=1S/C17H22BrNO4/c1-3-22-17(21)13-6-8-19(9-7-13)16(20)11-23-15-5-4-14(18)10-12(15)2/h4-5,10,13H,3,6-9,11H2,1-2H3
InChIKeyGJYGBHPGHOZZMY-UHFFFAOYSA-N
XLogP2.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-Bromo-2-methylphenoxy)ethyl]pyrrolidine oxalate
CID 2923008
2-(2-Bromo-4-methylphenoxy)-1-(piperidin-1-yl)ethanone
CID 795328
Ethyl 1-[(4-bromo-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 1328530
CID 2923620
CID 2923620
1-[2-(4-Bromo-2-methylphenoxy)ethyl]-4-ethylpiperazine oxalate
CID 2961128
1-[2-(4-Bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231
[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 4144120
ethyl 1-(6-bromo-2-oxo-2H-chromene-3-carbonyl)piperidine-4-carboxylate
CID 1505054
Ethyl 1-[2-(4-bromophenoxy)propanoyl]-4-piperidinecarboxylate
CID 2953853
Ethyl 1-[2-[3-(4-methylphenoxy)propanoyloxy]acetyl]piperidine-4-carboxylate
CID 2997984
1-(Azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone
CID 803031
Ethyl 1-[(3-methylphenoxy)acetyl]-4-piperidinecarboxylate
CID 892424

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-bromo-2-methylphenoxy)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-bromo-2-methylphenoxy)acetyl]piperidine-4-carboxylate (CID 1048437) is ethyl 1-[2-(4-bromo-2-methylphenoxy)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-bromo-2-methylphenoxy)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-bromo-2-methylphenoxy)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2C)CC1.
What is the InChIKey of ethyl 1-[2-(4-bromo-2-methylphenoxy)acetyl]piperidine-4-carboxylate?
The InChIKey is GJYGBHPGHOZZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-3-22-17(21)13-6-8-19(9-7-13)16(20)11-23-15-5-4-14(18)10-12(15)2/h4-5,10,13H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-bromo-2-methylphenoxy)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-bromo-2-methylphenoxy)acetyl]piperidine-4-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 2.94, 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-methylphenoxy)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 1048437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).