ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride

C13H19ClFNO3 — CID 171239073

IUPACethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1c(C)cc(O)cc1C.Cl
InChIInChI=1S/C13H18FNO3.ClH/c1-4-18-13(17)11(14)12(15)10-7(2)5-9(16)6-8(10)3;/h5-6,11-12,16H,4,15H2,1-3H3;1H/t11?,12-;/m1./s1
InChIKeyXUXLKPONRIZQOQ-ALGPSANZSA-N
MW291.75 g/mol
LogP2.33
Rot. Bonds4

About ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride

ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride (PubChem CID 171239073) has the molecular formula C13H19ClFNO3 and a molecular weight of 291.75 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride
PubChem CID171239073
Molecular FormulaC13H19ClFNO3
Molecular Weight291.75 g/mol
Exact Mass291.10
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1c(C)cc(O)cc1C.Cl
InChIInChI=1S/C13H18FNO3.ClH/c1-4-18-13(17)11(14)12(15)10-7(2)5-9(16)6-8(10)3;/h5-6,11-12,16H,4,15H2,1-3H3;1H/t11?,12-;/m1./s1
InChIKeyXUXLKPONRIZQOQ-ALGPSANZSA-N
XLogP2.33
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride
CID 171252086
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248752
ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride
CID 171257644
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride
CID 171256907
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171242047
ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256245
4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol
CID 130682561
ethyl (3S)-3-amino-3-(3,6-dibromo-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256673
ethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate
CID 171253983
ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride
CID 171250992
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate
CID 171252900

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride (CID 171239073) is ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride is CCOC(=O)C(F)[C@H](N)c1c(C)cc(O)cc1C.Cl.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride?
The InChIKey is XUXLKPONRIZQOQ-ALGPSANZSA-N. The full InChI is InChI=1S/C13H18FNO3.ClH/c1-4-18-13(17)11(14)12(15)10-7(2)5-9(16)6-8(10)3;/h5-6,11-12,16H,4,15H2,1-3H3;1H/t11?,12-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride has a molecular weight of 291.75 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171239073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).