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

C15H18BrNO3 — CID 107069632

IUPAC1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)Cc2cccc(Br)c2)C1C(=O)O
InChIInChI=1S/C15H18BrNO3/c1-10-4-3-7-17(14(10)15(19)20)13(18)9-11-5-2-6-12(16)8-11/h2,5-6,8,10,14H,3-4,7,9H2,1H3,(H,19,20)
InChIKeyFPXBFEZLLVHPSN-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.70
Rot. Bonds3

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

1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 107069632) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID107069632
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)Cc2cccc(Br)c2)C1C(=O)O
InChIInChI=1S/C15H18BrNO3/c1-10-4-3-7-17(14(10)15(19)20)13(18)9-11-5-2-6-12(16)8-11/h2,5-6,8,10,14H,3-4,7,9H2,1H3,(H,19,20)
InChIKeyFPXBFEZLLVHPSN-UHFFFAOYSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-fluorophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069665
1-[2-(3-methoxyphenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069662
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81485186
1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781965
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650673
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 103441123
methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate
CID 78991759
3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid
CID 107069583
1-(2,4-dibromobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938402
2-(3-bromophenyl)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)ethanone
CID 166206257
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
2-(3-hydroxyphenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 61400367

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid (CID 107069632) is 1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)Cc2cccc(Br)c2)C1C(=O)O.
What is the InChIKey of 1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is FPXBFEZLLVHPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10-4-3-7-17(14(10)15(19)20)13(18)9-11-5-2-6-12(16)8-11/h2,5-6,8,10,14H,3-4,7,9H2,1H3,(H,19,20).
What are the key properties of 1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid?
1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 340.22 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107069632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).