[2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C12H15BrN2O3 — CID 2411979

IUPAC[2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCC(C)(C)NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C12H15BrN2O3/c1-12(2,3)15-10(16)7-18-11(17)8-4-9(13)6-14-5-8/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyOLXJZFCAHOYHSL-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.92
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2411979) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2411979
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCC(C)(C)NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C12H15BrN2O3/c1-12(2,3)15-10(16)7-18-11(17)8-4-9(13)6-14-5-8/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyOLXJZFCAHOYHSL-UHFFFAOYSA-N
XLogP1.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-bromopyridine-3-carboxylate
CID 699336
Ethyl 5-bromopyridine-3-carboxylate
CID 140785
[2-(4-Methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 847689
2-(4-Methylpiperidin-1-yl)-2-oxoethyl 5-bromopyridine-3-carboxylate
CID 2097394
[2-(Cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2351060
[Cyclohexyl(methyl)carbamoyl]methyl 5-bromopyridine-3-carboxylate
CID 2386742
[2-(Tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2432404
[1-(Tert-butylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 3227640
Nicotinic acid (4-fluoro-phenylcarbamoyl)-methyl ester
CID 656057
Ethyl 2-{[(5-bromo-3-pyridinyl)carbonyl]amino}benzoate
CID 835923
(2-Oxo-2-pyrrolidin-1-ylethyl) 5-bromopyridine-3-carboxylate
CID 2416732
{[(2-Chlorophenyl)methyl]carbamoyl}methyl 5-bromopyridine-3-carboxylate
CID 2433735

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2411979) is [2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is CC(C)(C)NC(=O)COC(=O)c1cncc(Br)c1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is OLXJZFCAHOYHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-12(2,3)15-10(16)7-18-11(17)8-4-9(13)6-14-5-8/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 315.17 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2411979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).