1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

C16H21BrN2O3 — CID 122121905

IUPAC1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NC(C)c2ccccc2Br)C1
InChIInChI=1S/C16H21BrN2O3/c1-10-7-12(15(20)21)9-19(8-10)16(22)18-11(2)13-5-3-4-6-14(13)17/h3-6,10-12H,7-9H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyNKBLKRKVQLGYBU-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.26
Rot. Bonds3

About 1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121905) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121905
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NC(C)c2ccccc2Br)C1
InChIInChI=1S/C16H21BrN2O3/c1-10-7-12(15(20)21)9-19(8-10)16(22)18-11(2)13-5-3-4-6-14(13)17/h3-6,10-12H,7-9H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyNKBLKRKVQLGYBU-UHFFFAOYSA-N
XLogP3.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122709
1-[[1-(2-chlorophenyl)-1-methoxypropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123510
1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121901
5-methyl-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 122122525
1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015572
5-methyl-1-(3-methylbutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122121872
5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122117477
1-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123873
1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124004
5-methyl-1-(1-phenylmethoxypropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122122970
1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122013375
N-[1-(2-bromophenyl)ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 47030959

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122121905) is 1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NC(C)c2ccccc2Br)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is NKBLKRKVQLGYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-10-7-12(15(20)21)9-19(8-10)16(22)18-11(2)13-5-3-4-6-14(13)17/h3-6,10-12H,7-9H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 369.26 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).