1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid

C14H17BrN2O3 — CID 107070367

IUPAC1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(c2cc(Br)ccc2C(N)=O)C1C(=O)O
InChIInChI=1S/C14H17BrN2O3/c1-8-3-2-6-17(12(8)14(19)20)11-7-9(15)4-5-10(11)13(16)18/h4-5,7-8,12H,2-3,6H2,1H3,(H2,16,18)(H,19,20)
InChIKeyVDYHXHSKWSMGKL-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.24
Rot. Bonds3

About 1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid

1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid (PubChem CID 107070367) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid
PubChem CID107070367
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(c2cc(Br)ccc2C(N)=O)C1C(=O)O
InChIInChI=1S/C14H17BrN2O3/c1-8-3-2-6-17(12(8)14(19)20)11-7-9(15)4-5-10(11)13(16)18/h4-5,7-8,12H,2-3,6H2,1H3,(H2,16,18)(H,19,20)
InChIKeyVDYHXHSKWSMGKL-UHFFFAOYSA-N
XLogP2.24
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-carbamoyl-5-methylphenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776604
4-bromo-2-(4-methylpiperidin-1-yl)benzamide
CID 69307708
1-(2,4-dibromobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938402
1-(2-bromo-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070303
1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776564
1-[4-bromo-2-(2-methylazepan-1-yl)phenyl]ethanone
CID 82967461
4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 114904446
2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide
CID 113284607
1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071299
4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 114904112
1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069632
2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide
CID 114894017

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid (CID 107070367) is 1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid is CC1CCCN(c2cc(Br)ccc2C(N)=O)C1C(=O)O.
What is the InChIKey of 1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid?
The InChIKey is VDYHXHSKWSMGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-8-3-2-6-17(12(8)14(19)20)11-7-9(15)4-5-10(11)13(16)18/h4-5,7-8,12H,2-3,6H2,1H3,(H2,16,18)(H,19,20).
What are the key properties of 1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid?
1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107070367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).