ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate

C13H15BrFNO4 — CID 61344943

IUPACethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)COc1ccc(F)cc1Br
InChIInChI=1S/C13H15BrFNO4/c1-3-19-13(18)8(2)16-12(17)7-20-11-5-4-9(15)6-10(11)14/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyZEXOGEWVDVROFC-UHFFFAOYSA-N
MW348.17 g/mol
LogP2.03
Rot. Bonds6

About ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate

ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate (PubChem CID 61344943) has the molecular formula C13H15BrFNO4 and a molecular weight of 348.17 g/mol. Its IUPAC name is ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
PubChem CID61344943
Molecular FormulaC13H15BrFNO4
Molecular Weight348.17 g/mol
Exact Mass347.02
IUPAC Nameethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)COc1ccc(F)cc1Br
InChIInChI=1S/C13H15BrFNO4/c1-3-19-13(18)8(2)16-12(17)7-20-11-5-4-9(15)6-10(11)14/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyZEXOGEWVDVROFC-UHFFFAOYSA-N
XLogP2.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 60637998
(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide
CID 8733702
(2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid
CID 107562867
(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964738
(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61137914
2-(2-bromo-4-fluorophenoxy)-N-(1-cyclopropylethyl)acetamide
CID 51202181
2-(2-bromo-4-fluorophenoxy)-N-methoxyacetamide
CID 51279328
ethyl 2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61498783
2-(2-bromo-4-fluorophenoxy)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9262782
ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
CID 2627574
2-(2-bromo-4-fluorophenoxy)-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 25357467
2-(2-bromo-4-fluorophenoxy)-N-[1-(4-chlorophenyl)-2-methylpropyl]acetamide
CID 18228064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate?
The IUPAC name of ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate (CID 61344943) is ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate is CCOC(=O)C(C)NC(=O)COc1ccc(F)cc1Br.
What is the InChIKey of ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate?
The InChIKey is ZEXOGEWVDVROFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO4/c1-3-19-13(18)8(2)16-12(17)7-20-11-5-4-9(15)6-10(11)14/h4-6,8H,3,7H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate?
ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate has a molecular weight of 348.17 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate is sourced from PubChem (CID 61344943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).