[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate

C13H13BrFNO3 — CID 18092138

IUPAC[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate
SMILESC=CCNC(=O)C(C)OC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H13BrFNO3/c1-3-6-16-12(17)8(2)19-13(18)10-5-4-9(15)7-11(10)14/h3-5,7-8H,1,6H2,2H3,(H,16,17)
InChIKeyUEYQBFCACSTTIN-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.44
Rot. Bonds5

About [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate (PubChem CID 18092138) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate
PubChem CID18092138
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate
SMILESC=CCNC(=O)C(C)OC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H13BrFNO3/c1-3-6-16-12(17)8(2)19-13(18)10-5-4-9(15)7-11(10)14/h3-5,7-8H,1,6H2,2H3,(H,16,17)
InChIKeyUEYQBFCACSTTIN-UHFFFAOYSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975537
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 46613799
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975522
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975356
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 8937896
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837465
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975389
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 55393655
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987330

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate (CID 18092138) is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate is C=CCNC(=O)C(C)OC(=O)c1ccc(F)cc1Br.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate?
The InChIKey is UEYQBFCACSTTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c1-3-6-16-12(17)8(2)19-13(18)10-5-4-9(15)7-11(10)14/h3-5,7-8H,1,6H2,2H3,(H,16,17).
What are the key properties of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate?
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate has a molecular weight of 330.15 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 18092138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).