3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid

C10H12FNO5 — CID 170824441

IUPAC3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid
SMILESCOc1cc(C(O)C(O)C(=O)O)c(F)cc1N
InChIInChI=1S/C10H12FNO5/c1-17-7-2-4(5(11)3-6(7)12)8(13)9(14)10(15)16/h2-3,8-9,13-14H,12H2,1H3,(H,15,16)
InChIKeyBABSGOPLIMHLCY-UHFFFAOYSA-N
MW245.21 g/mol
LogP-0.10
Rot. Bonds4

About 3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid

3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170824441) has the molecular formula C10H12FNO5 and a molecular weight of 245.21 g/mol. Its IUPAC name is 3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid
PubChem CID170824441
Molecular FormulaC10H12FNO5
Molecular Weight245.21 g/mol
Exact Mass245.07
IUPAC Name3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid
SMILESCOc1cc(C(O)C(O)C(=O)O)c(F)cc1N
InChIInChI=1S/C10H12FNO5/c1-17-7-2-4(5(11)3-6(7)12)8(13)9(14)10(15)16/h2-3,8-9,13-14H,12H2,1H3,(H,15,16)
InChIKeyBABSGOPLIMHLCY-UHFFFAOYSA-N
XLogP-0.10
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid 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

3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170823988
methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865301
4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol
CID 171881741
N-[3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830542
3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid
CID 170824508
3-(2,6-difluoro-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825291
2-(2,4-difluoro-5-methoxyphenyl)-2-hydroxyacetic acid
CID 117310492
2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258755
3-(3-fluoro-2-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170823857
3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170824518
1-(4-amino-2-fluoro-5-methoxyphenyl)ethenol
CID 156712123
1-(4-amino-2-fluoro-5-methoxyphenyl)propan-1-one
CID 167626065

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid (CID 170824441) is 3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid is COc1cc(C(O)C(O)C(=O)O)c(F)cc1N.
What is the InChIKey of 3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is BABSGOPLIMHLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO5/c1-17-7-2-4(5(11)3-6(7)12)8(13)9(14)10(15)16/h2-3,8-9,13-14H,12H2,1H3,(H,15,16).
What are the key properties of 3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid?
3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 245.21 g/mol, XLogP of -0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170824441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).