ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride

C12H17ClFNO2S — CID 171250617

IUPACethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(SC)cc1.Cl
InChIInChI=1S/C12H16FNO2S.ClH/c1-3-16-12(15)10(13)11(14)8-4-6-9(17-2)7-5-8;/h4-7,10-11H,3,14H2,1-2H3;1H/t10?,11-;/m0./s1
InChIKeyJRCOBJFZICDARN-GQNCZFCYSA-N
MW293.79 g/mol
LogP2.73
Rot. Bonds5

About ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride (PubChem CID 171250617) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
PubChem CID171250617
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(SC)cc1.Cl
InChIInChI=1S/C12H16FNO2S.ClH/c1-3-16-12(15)10(13)11(14)8-4-6-9(17-2)7-5-8;/h4-7,10-11H,3,14H2,1-2H3;1H/t10?,11-;/m0./s1
InChIKeyJRCOBJFZICDARN-GQNCZFCYSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride
CID 171241697
ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride
CID 171242338
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
CID 171249187
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171242242
ethyl (3S)-3-amino-2-fluoro-3-(4-trimethylsilyloxyphenyl)propanoate;hydrochloride
CID 171248851
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
(1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride
CID 171212740
ethyl (3R)-3-amino-3-(4-bromo-3-fluorophenyl)-2-fluoropropanoate
CID 171240248
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride (CID 171250617) is ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1ccc(SC)cc1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride?
The InChIKey is JRCOBJFZICDARN-GQNCZFCYSA-N. The full InChI is InChI=1S/C12H16FNO2S.ClH/c1-3-16-12(15)10(13)11(14)8-4-6-9(17-2)7-5-8;/h4-7,10-11H,3,14H2,1-2H3;1H/t10?,11-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride has a molecular weight of 293.79 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171250617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).