[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate

C12H11BrFNO5 — CID 9387935

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFNO5/c1-2-19-12(18)15-10(16)6-20-11(17)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3,(H,15,16,18)
InChIKeyYUXHOJGGTYPTJD-UHFFFAOYSA-N
MW348.12 g/mol
LogP2.02
Rot. Bonds4

About [2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (PubChem CID 9387935) has the molecular formula C12H11BrFNO5 and a molecular weight of 348.12 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
PubChem CID9387935
Molecular FormulaC12H11BrFNO5
Molecular Weight348.12 g/mol
Exact Mass346.98
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFNO5/c1-2-19-12(18)15-10(16)6-20-11(17)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3,(H,15,16,18)
InChIKeyYUXHOJGGTYPTJD-UHFFFAOYSA-N
XLogP2.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387877
[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
[2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387802
[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387808
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387880
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388125
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate
CID 9388113
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 27981788
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (CID 9387935) is [2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is CCOC(=O)NC(=O)COC(=O)c1ccc(Br)cc1F.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is YUXHOJGGTYPTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO5/c1-2-19-12(18)15-10(16)6-20-11(17)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3,(H,15,16,18).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 348.12 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9387935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).