ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate

C11H14FNO4 — CID 171865814

IUPACethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(F)cc1N
InChIInChI=1S/C11H14FNO4/c1-2-17-11(16)10(15)9(14)7-4-3-6(12)5-8(7)13/h3-5,9-10,14-15H,2,13H2,1H3
InChIKeyHMIZYICCPNQQQF-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.37
Rot. Bonds4

About ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate

ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate (PubChem CID 171865814) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
PubChem CID171865814
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Nameethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(F)cc1N
InChIInChI=1S/C11H14FNO4/c1-2-17-11(16)10(15)9(14)7-4-3-6(12)5-8(7)13/h3-5,9-10,14-15H,2,13H2,1H3
InChIKeyHMIZYICCPNQQQF-UHFFFAOYSA-N
XLogP0.37
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-amino-4-fluorophenyl)-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

ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate
CID 171866682
2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid
CID 171866644
ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate
CID 171866176
ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate
CID 171866516
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-fluoroacetate
CID 79367155
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
CID 83043681
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate
CID 171866170

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate (CID 171865814) is ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1ccc(F)cc1N.
What is the InChIKey of ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate?
The InChIKey is HMIZYICCPNQQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-2-17-11(16)10(15)9(14)7-4-3-6(12)5-8(7)13/h3-5,9-10,14-15H,2,13H2,1H3.
What are the key properties of ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate?
ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate has a molecular weight of 243.23 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).