[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate

C13H16BrNO4 — CID 2630341

IUPAC[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1cc(Br)ccc1O
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)15-11(17)7-19-12(18)9-6-8(14)4-5-10(9)16/h4-6,16H,7H2,1-3H3,(H,15,17)
InChIKeyZUBWOJBNBQBHMU-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.23
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate

[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 2630341) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
PubChem CID2630341
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1cc(Br)ccc1O
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)15-11(17)7-19-12(18)9-6-8(14)4-5-10(9)16/h4-6,16H,7H2,1-3H3,(H,15,17)
InChIKeyZUBWOJBNBQBHMU-UHFFFAOYSA-N
XLogP2.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2120151
[2-(2-methoxyethylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365593
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525429
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7786276
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-bromo-2-hydroxybenzoate
CID 8022071
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630367
[2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365657
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate
CID 16525414
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-hydroxybenzoate
CID 9231171
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525432
[2-(2,3-dichloroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525418
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 5-bromo-2-hydroxybenzoate
CID 25102395

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate (CID 2630341) is [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate is CC(C)(C)NC(=O)COC(=O)c1cc(Br)ccc1O.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The InChIKey is ZUBWOJBNBQBHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-13(2,3)15-11(17)7-19-12(18)9-6-8(14)4-5-10(9)16/h4-6,16H,7H2,1-3H3,(H,15,17).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 330.18 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 2630341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).