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

C13H16BrN3O4 — CID 2488868

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C13H16BrN3O4/c1-13(2,3)17-12(20)16-10(18)7-21-11(19)8-4-9(14)6-15-5-8/h4-6H,7H2,1-3H3,(H2,16,17,18,20)
InChIKeyTUHYHNBDNAFJJK-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.63
Rot. Bonds3

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

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2488868) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2488868
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C13H16BrN3O4/c1-13(2,3)17-12(20)16-10(18)7-21-11(19)8-4-9(14)6-15-5-8/h4-6H,7H2,1-3H3,(H2,16,17,18,20)
InChIKeyTUHYHNBDNAFJJK-UHFFFAOYSA-N
XLogP1.63
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
[2-(cyclopropylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2365821
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7993163
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2417901
[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3255943
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 2605916
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605977
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2433504
[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 16522916
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 50926048
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4801727

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2488868) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is CC(C)(C)NC(=O)NC(=O)COC(=O)c1cncc(Br)c1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is TUHYHNBDNAFJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-13(2,3)17-12(20)16-10(18)7-21-11(19)8-4-9(14)6-15-5-8/h4-6H,7H2,1-3H3,(H2,16,17,18,20).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 358.19 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2488868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).