methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate

C11H14FNO4 — CID 171864078

IUPACmethyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(F)c(N)cc1C
InChIInChI=1S/C11H14FNO4/c1-5-3-8(13)7(12)4-6(5)9(14)10(15)11(16)17-2/h3-4,9-10,14-15H,13H2,1-2H3
InChIKeyKLTGSBKBUJXUBN-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.28
Rot. Bonds3

About methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate

methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate (PubChem CID 171864078) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
PubChem CID171864078
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Namemethyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(F)c(N)cc1C
InChIInChI=1S/C11H14FNO4/c1-5-3-8(13)7(12)4-6(5)9(14)10(15)11(16)17-2/h3-4,9-10,14-15H,13H2,1-2H3
InChIKeyKLTGSBKBUJXUBN-UHFFFAOYSA-N
XLogP0.28
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate 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

methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171895606
methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863792
methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865301
methyl 3-(3-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863620
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl 3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863884
methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864746
methyl 3-(2,3-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863644
methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate
CID 171864006
methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate
CID 171864828
methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171863951
methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864579

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate (CID 171864078) is methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(F)c(N)cc1C.
What is the InChIKey of methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate?
The InChIKey is KLTGSBKBUJXUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-5-3-8(13)7(12)4-6(5)9(14)10(15)11(16)17-2/h3-4,9-10,14-15H,13H2,1-2H3.
What are the key properties of methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate?
methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate has a molecular weight of 243.23 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).