[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate

C12H13BrFNO3 — CID 8837373

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
SMILESCC(C)NC(=O)COC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFNO3/c1-7(2)15-11(16)6-18-12(17)9-4-3-8(14)5-10(9)13/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyGUBMDNYDSBRZJO-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.27
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate

[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate (PubChem CID 8837373) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
PubChem CID8837373
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
SMILESCC(C)NC(=O)COC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFNO3/c1-7(2)15-11(16)6-18-12(17)9-4-3-8(14)5-10(9)13/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyGUBMDNYDSBRZJO-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826210
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-5-fluorobenzoate
CID 8987106
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826214
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate
CID 2416256
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987262
[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837378
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837422
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751657
2-bromo-4-fluoro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 31750922
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826151
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837297

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate (CID 8837373) is [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate is CC(C)NC(=O)COC(=O)c1ccc(F)cc1Br.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is GUBMDNYDSBRZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-7(2)15-11(16)6-18-12(17)9-4-3-8(14)5-10(9)13/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 318.14 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).