1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid

C13H15BrN2O3 — CID 104595142

IUPAC1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)c1ccc(Br)nc1
InChIInChI=1S/C13H15BrN2O3/c1-13(12(18)19)6-2-3-7-16(13)11(17)9-4-5-10(14)15-8-9/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)
InChIKeySDJCRRGWXKTUCZ-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.31
Rot. Bonds2

About 1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid

1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595142) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
PubChem CID104595142
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)c1ccc(Br)nc1
InChIInChI=1S/C13H15BrN2O3/c1-13(12(18)19)6-2-3-7-16(13)11(17)9-4-5-10(14)15-8-9/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)
InChIKeySDJCRRGWXKTUCZ-UHFFFAOYSA-N
XLogP2.31
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 113396644
1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595385
1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 18925481
1-(4-bromo-1H-pyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595477
1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982519
1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 79685652
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795
2-methyl-1-[3-(methylsulfanylmethyl)benzoyl]piperidine-2-carboxylic acid
CID 104595426
1-(6-chloropyrazine-2-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 114035196
2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid
CID 104595393
1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 65349172
1-(1-ethylpyrrole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104594637

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid (CID 104595142) is 1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1C(=O)c1ccc(Br)nc1.
What is the InChIKey of 1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid?
The InChIKey is SDJCRRGWXKTUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-13(12(18)19)6-2-3-7-16(13)11(17)9-4-5-10(14)15-8-9/h4-5,8H,2-3,6-7H2,1H3,(H,18,19).
What are the key properties of 1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid?
1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).