1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid

C14H17BrN2O3 — CID 107517094

IUPAC1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ncccc2Br)CC1
InChIInChI=1S/C14H17BrN2O3/c1-2-14(13(19)20)5-8-17(9-6-14)12(18)11-10(15)4-3-7-16-11/h3-4,7H,2,5-6,8-9H2,1H3,(H,19,20)
InChIKeyXRKZQPVVPLJXBQ-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.56
Rot. Bonds3

About 1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid

1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid (PubChem CID 107517094) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid
PubChem CID107517094
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ncccc2Br)CC1
InChIInChI=1S/C14H17BrN2O3/c1-2-14(13(19)20)5-8-17(9-6-14)12(18)11-10(15)4-3-7-16-11/h3-4,7H,2,5-6,8-9H2,1H3,(H,19,20)
InChIKeyXRKZQPVVPLJXBQ-UHFFFAOYSA-N
XLogP2.56
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 66715242
3-ethyl-1-(3-hydroxypyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 63134123
(4-ethyl-4-methylpiperidin-1-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 55139224
2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid
CID 107517070
4-ethyl-1-(2-methylpyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 106752604
(3-bromo-2-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 107517750
1-(3-bromopyridine-2-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107517270
1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 81110769
1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 107525432
2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile
CID 107517458
(3-bromo-2-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 107517939
1-(3-bromopyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107517086

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid (CID 107517094) is 1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2ncccc2Br)CC1.
What is the InChIKey of 1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is XRKZQPVVPLJXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-2-14(13(19)20)5-8-17(9-6-14)12(18)11-10(15)4-3-7-16-11/h3-4,7H,2,5-6,8-9H2,1H3,(H,19,20).
What are the key properties of 1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid?
1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopyridine-2-carbonyl)-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 107517094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).