methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate

C13H16BrFN2O3 — CID 107592911

IUPACmethyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate
SMILESCOC(=O)C(CNc1cc(Br)c(F)cc1C)NC(C)=O
InChIInChI=1S/C13H16BrFN2O3/c1-7-4-10(15)9(14)5-11(7)16-6-12(13(19)20-3)17-8(2)18/h4-5,12,16H,6H2,1-3H3,(H,17,18)
InChIKeyXQKQJRRQCMNAKV-UHFFFAOYSA-N
MW347.18 g/mol
LogP1.99
Rot. Bonds5

About methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate

methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate (PubChem CID 107592911) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate
PubChem CID107592911
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Namemethyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate
SMILESCOC(=O)C(CNc1cc(Br)c(F)cc1C)NC(C)=O
InChIInChI=1S/C13H16BrFN2O3/c1-7-4-10(15)9(14)5-11(7)16-6-12(13(19)20-3)17-8(2)18/h4-5,12,16H,6H2,1-3H3,(H,17,18)
InChIKeyXQKQJRRQCMNAKV-UHFFFAOYSA-N
XLogP1.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate
CID 107591791
methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate
CID 103232313
5-bromo-4-fluoro-N-(2-methoxypropyl)-2-methylaniline
CID 107592069
2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid
CID 103267499
methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate
CID 103245525
2-(5-bromo-4-fluoro-2-methylanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 103238726
methyl 2-acetamido-3-(3,4-dimethylanilino)propanoate
CID 103234166
5-bromo-N-(2-ethylbutyl)-4-fluoro-2-methylaniline
CID 107591186
1-(5-bromo-4-fluoro-2-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 107591853
2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide
CID 107769972
1-(5-bromo-4-fluoro-2-methylanilino)-3-ethoxypropan-2-ol
CID 107591894
2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid
CID 64582681

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate (CID 107592911) is methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate is COC(=O)C(CNc1cc(Br)c(F)cc1C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate?
The InChIKey is XQKQJRRQCMNAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-7-4-10(15)9(14)5-11(7)16-6-12(13(19)20-3)17-8(2)18/h4-5,12,16H,6H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate?
methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate has a molecular weight of 347.18 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate is sourced from PubChem (CID 107592911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).