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

C15H18BrNO4 — CID 43238325

IUPAC1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCC(=O)N2CCC(C(=O)O)CC2)c(Br)c1
InChIInChI=1S/C15H18BrNO4/c1-10-2-3-13(12(16)8-10)21-9-14(18)17-6-4-11(5-7-17)15(19)20/h2-3,8,11H,4-7,9H2,1H3,(H,19,20)
InChIKeyCAPLPLUTNRPICV-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.46
Rot. Bonds4

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

1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid (PubChem CID 43238325) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
PubChem CID43238325
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCC(=O)N2CCC(C(=O)O)CC2)c(Br)c1
InChIInChI=1S/C15H18BrNO4/c1-10-2-3-13(12(16)8-10)21-9-14(18)17-6-4-11(5-7-17)15(19)20/h2-3,8,11H,4-7,9H2,1H3,(H,19,20)
InChIKeyCAPLPLUTNRPICV-UHFFFAOYSA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 54793766
1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 45427087
2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262508
2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403271
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 170069452
1-[2-(2-bromo-4-methylanilino)acetyl]piperidine-4-carboxylic acid
CID 103231678
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid
CID 61379862
1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231
1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030929
3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563431
2-(2,4-dimethylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60956652

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid (CID 43238325) is 1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid is Cc1ccc(OCC(=O)N2CCC(C(=O)O)CC2)c(Br)c1.
What is the InChIKey of 1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid?
The InChIKey is CAPLPLUTNRPICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-10-2-3-13(12(16)8-10)21-9-14(18)17-6-4-11(5-7-17)15(19)20/h2-3,8,11H,4-7,9H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid?
1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 2.46, 4 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-methylphenoxy)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43238325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).