1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid

C15H18BrNO4 — CID 122119572

IUPAC1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)COc2cccc(Br)c2)C1
InChIInChI=1S/C15H18BrNO4/c1-10-5-11(15(19)20)8-17(7-10)14(18)9-21-13-4-2-3-12(16)6-13/h2-4,6,10-11H,5,7-9H2,1H3,(H,19,20)
InChIKeyYHNGJEVTYFKDTL-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.40
Rot. Bonds4

About 1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid

1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119572) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122119572
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)COc2cccc(Br)c2)C1
InChIInChI=1S/C15H18BrNO4/c1-10-5-11(15(19)20)8-17(7-10)14(18)9-21-13-4-2-3-12(16)6-13/h2-4,6,10-11H,5,7-9H2,1H3,(H,19,20)
InChIKeyYHNGJEVTYFKDTL-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031622
1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119479
5-methyl-1-[2-[3-[2-(methylamino)-2-oxoethoxy]phenyl]acetyl]piperidine-3-carboxylic acid
CID 122117109
1-[2-(4-methoxy-3-methylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117682
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119451
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride
CID 120747627
2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372711
methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 112786430
N-[3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 2495335
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 94140358
1-[2-(2,5-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119009

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid (CID 122119572) is 1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)COc2cccc(Br)c2)C1.
What is the InChIKey of 1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is YHNGJEVTYFKDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-10-5-11(15(19)20)8-17(7-10)14(18)9-21-13-4-2-3-12(16)6-13/h2-4,6,10-11H,5,7-9H2,1H3,(H,19,20).
What are the key properties of 1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).