[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C14H17BrN2O3 — CID 2097394

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2cncc(Br)c2)CC1
InChIInChI=1S/C14H17BrN2O3/c1-10-2-4-17(5-3-10)13(18)9-20-14(19)11-6-12(15)8-16-7-11/h6-8,10H,2-5,9H2,1H3
InChIKeyZRZVYKQUTUMCQW-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.26
Rot. Bonds3

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2097394) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2097394
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCC1CCN(C(=O)COC(=O)c2cncc(Br)c2)CC1
InChIInChI=1S/C14H17BrN2O3/c1-10-2-4-17(5-3-10)13(18)9-20-14(19)11-6-12(15)8-16-7-11/h6-8,10H,2-5,9H2,1H3
InChIKeyZRZVYKQUTUMCQW-UHFFFAOYSA-N
XLogP2.26
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Nicametate
CID 71650
Methyl 5-bromopyridine-3-carboxylate
CID 699336
Ethyl 5-bromopyridine-3-carboxylate
CID 140785
[2-(Cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2351060
2-(4-Methylpiperidin-1-yl)-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 2355374
[Cyclohexyl(methyl)carbamoyl]methyl 5-bromopyridine-3-carboxylate
CID 2386742
[2-(Tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2411979
(2-Oxo-2-pyrrolidin-1-ylethyl) 5-bromopyridine-3-carboxylate
CID 2416732
{[(2-Chlorophenyl)methyl]carbamoyl}methyl 5-bromopyridine-3-carboxylate
CID 2433735
2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl 5-bromopyridine-3-carboxylate
CID 2453478
Ethyl 1-(5-bromopyridine-3-carbonyl)piperidine-3-carboxylate
CID 2998450
(2-Oxooxolan-3-yl) 5-bromopyridine-3-carboxylate
CID 2998811

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2097394) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate is CC1CCN(C(=O)COC(=O)c2cncc(Br)c2)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is ZRZVYKQUTUMCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-10-2-4-17(5-3-10)13(18)9-20-14(19)11-6-12(15)8-16-7-11/h6-8,10H,2-5,9H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 341.21 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2097394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).