ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride

C12H16ClF2NO2 — CID 171247677

IUPACethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cccc(F)c1C.Cl
InChIInChI=1S/C12H15F2NO2.ClH/c1-3-17-12(16)10(14)11(15)8-5-4-6-9(13)7(8)2;/h4-6,10-11H,3,15H2,1-2H3;1H/t10?,11-;/m0./s1
InChIKeyVEZNIMOKXXXLOZ-GQNCZFCYSA-N
MW279.71 g/mol
LogP2.46
Rot. Bonds4

About ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride (PubChem CID 171247677) has the molecular formula C12H16ClF2NO2 and a molecular weight of 279.71 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
PubChem CID171247677
Molecular FormulaC12H16ClF2NO2
Molecular Weight279.71 g/mol
Exact Mass279.08
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cccc(F)c1C.Cl
InChIInChI=1S/C12H15F2NO2.ClH/c1-3-17-12(16)10(14)11(15)8-5-4-6-9(13)7(8)2;/h4-6,10-11H,3,15H2,1-2H3;1H/t10?,11-;/m0./s1
InChIKeyVEZNIMOKXXXLOZ-GQNCZFCYSA-N
XLogP2.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride 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 (3S)-3-amino-3-(2,3-difluorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247764
ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride
CID 171247236
ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171249008
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride
CID 171243248
diethyl 2-(2,3-difluorophenyl)propanedioate
CID 63990453
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721
methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247663
(1S)-2,2-difluoro-1-(3-fluoro-2-methylphenyl)ethanamine
CID 130700725
ethyl (3S)-3-amino-3-(1-benzothiophen-3-yl)-2-fluoropropanoate;hydrochloride
CID 171248065
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride (CID 171247677) is ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1cccc(F)c1C.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride?
The InChIKey is VEZNIMOKXXXLOZ-GQNCZFCYSA-N. The full InChI is InChI=1S/C12H15F2NO2.ClH/c1-3-17-12(16)10(14)11(15)8-5-4-6-9(13)7(8)2;/h4-6,10-11H,3,15H2,1-2H3;1H/t10?,11-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride has a molecular weight of 279.71 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171247677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).