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

C13H15BrClNO3 — CID 2120151

IUPAC[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H15BrClNO3/c1-13(2,3)16-11(17)7-19-12(18)9-6-8(14)4-5-10(9)15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyYZPRPEUHRCJWDA-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.17
Rot. Bonds3

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

[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate (PubChem CID 2120151) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
PubChem CID2120151
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H15BrClNO3/c1-13(2,3)16-11(17)7-19-12(18)9-6-8(14)4-5-10(9)15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyYZPRPEUHRCJWDA-UHFFFAOYSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630341
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502676
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950546
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950545
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602
[2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950588
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7762622
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2630424
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 9081222
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2587253
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 2091272
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 2091273

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate (CID 2120151) is [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate is CC(C)(C)NC(=O)COC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
The InChIKey is YZPRPEUHRCJWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-13(2,3)16-11(17)7-19-12(18)9-6-8(14)4-5-10(9)15/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate?
[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 348.62 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 2120151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).