methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate

C12H13BrClNO4 — CID 17401669

IUPACmethyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C12H13BrClNO4/c1-18-12(17)4-5-15-11(16)7-19-10-3-2-8(14)6-9(10)13/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyZLMGLOCCIFORSN-UHFFFAOYSA-N
MW350.60 g/mol
LogP2.16
Rot. Bonds6

About methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate

methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate (PubChem CID 17401669) has the molecular formula C12H13BrClNO4 and a molecular weight of 350.60 g/mol. Its IUPAC name is methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate
PubChem CID17401669
Molecular FormulaC12H13BrClNO4
Molecular Weight350.60 g/mol
Exact Mass348.97
IUPAC Namemethyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C12H13BrClNO4/c1-18-12(17)4-5-15-11(16)7-19-10-3-2-8(14)6-9(10)13/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyZLMGLOCCIFORSN-UHFFFAOYSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate with MolForge

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-N-pentylacetamide
CID 19201316
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
2-(2-bromo-4-chlorophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 18156983
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]acetic acid
CID 43091937
ethyl 3-[[2-(2,4-dichlorophenoxy)acetyl]amino]propanoate
CID 47437686
2-(2-bromo-4-chlorophenoxy)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7975078
propan-2-yl 3-[[2-(2,4-dichlorophenoxy)acetyl]amino]propanoate
CID 51256307
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N,N-dimethylacetamide
CID 8807752
2-(2-bromo-4-chlorophenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 1289065
2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
2-(2-bromo-4-chlorophenoxy)-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65114245
2-(2-bromo-4-chlorophenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2627423

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate (CID 17401669) is methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate is COC(=O)CCNC(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate?
The InChIKey is ZLMGLOCCIFORSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4/c1-18-12(17)4-5-15-11(16)7-19-10-3-2-8(14)6-9(10)13/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate?
methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate has a molecular weight of 350.60 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate is sourced from PubChem (CID 17401669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).