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

C12H13BrFNO4 — CID 60637998

IUPACmethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)COc1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFNO4/c1-7(12(17)18-2)15-11(16)6-19-10-4-3-8(14)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyMGOOABBQWIVZIL-UHFFFAOYSA-N
MW334.14 g/mol
LogP1.64
Rot. Bonds5

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

methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate (PubChem CID 60637998) has the molecular formula C12H13BrFNO4 and a molecular weight of 334.14 g/mol. Its IUPAC name is methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
PubChem CID60637998
Molecular FormulaC12H13BrFNO4
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Namemethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)COc1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFNO4/c1-7(12(17)18-2)15-11(16)6-19-10-4-3-8(14)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyMGOOABBQWIVZIL-UHFFFAOYSA-N
XLogP1.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 61344943
(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide
CID 8733702
2-(2-bromo-4-fluorophenoxy)-N-methoxyacetamide
CID 51279328
(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-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9262782
(2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid
CID 107562867
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]acetamide
CID 8807860
methyl (2R)-2-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 113257879
2-(2-bromo-4-fluorophenoxy)-N-[1-(4-chlorophenyl)-2-methylpropyl]acetamide
CID 18228064
2-(2-bromo-4-fluorophenoxy)-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 25357467

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate (CID 60637998) is methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate is COC(=O)C(C)NC(=O)COc1ccc(F)cc1Br.
What is the InChIKey of methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate?
The InChIKey is MGOOABBQWIVZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4/c1-7(12(17)18-2)15-11(16)6-19-10-4-3-8(14)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate?
methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate has a molecular weight of 334.14 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate is sourced from PubChem (CID 60637998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).