1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid

C16H20BrNO4 — CID 54793766

IUPAC1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid
SMILESCCc1ccc(OCC(=O)N2CCC(C(=O)O)CC2)c(Br)c1
InChIInChI=1S/C16H20BrNO4/c1-2-11-3-4-14(13(17)9-11)22-10-15(19)18-7-5-12(6-8-18)16(20)21/h3-4,9,12H,2,5-8,10H2,1H3,(H,20,21)
InChIKeyCOCAXNNFXNXKSS-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.71
Rot. Bonds5

About 1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid

1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid (PubChem CID 54793766) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid
PubChem CID54793766
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid
SMILESCCc1ccc(OCC(=O)N2CCC(C(=O)O)CC2)c(Br)c1
InChIInChI=1S/C16H20BrNO4/c1-2-11-3-4-14(13(17)9-11)22-10-15(19)18-7-5-12(6-8-18)16(20)21/h3-4,9,12H,2,5-8,10H2,1H3,(H,20,21)
InChIKeyCOCAXNNFXNXKSS-UHFFFAOYSA-N
XLogP2.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 43238325
1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone
CID 19201423
1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide
CID 4927256
2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone
CID 55147902
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 45427087
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 32769707
1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231
1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030929
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 38063205
2-(4-ethyl-2-methoxyphenoxy)-1-piperazin-1-ylethanone
CID 107664987

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid (CID 54793766) is 1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid is CCc1ccc(OCC(=O)N2CCC(C(=O)O)CC2)c(Br)c1.
What is the InChIKey of 1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid?
The InChIKey is COCAXNNFXNXKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-2-11-3-4-14(13(17)9-11)22-10-15(19)18-7-5-12(6-8-18)16(20)21/h3-4,9,12H,2,5-8,10H2,1H3,(H,20,21).
What are the key properties of 1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid?
1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid has a molecular weight of 370.24 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 54793766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).