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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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).