ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride

C11H15ClFNO5 — CID 171252086

IUPACethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1c(O)cc(O)cc1O.Cl
InChIInChI=1S/C11H14FNO5.ClH/c1-2-18-11(17)9(12)10(13)8-6(15)3-5(14)4-7(8)16;/h3-4,9-10,14-16H,2,13H2,1H3;1H/t9?,10-;/m0./s1
InChIKeyLAMYTHKFDGRGHG-FTCYEJDNSA-N
MW295.69 g/mol
LogP1.13
Rot. Bonds4

About ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride (PubChem CID 171252086) has the molecular formula C11H15ClFNO5 and a molecular weight of 295.69 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride
PubChem CID171252086
Molecular FormulaC11H15ClFNO5
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1c(O)cc(O)cc1O.Cl
InChIInChI=1S/C11H14FNO5.ClH/c1-2-18-11(17)9(12)10(13)8-6(15)3-5(14)4-7(8)16;/h3-4,9-10,14-16H,2,13H2,1H3;1H/t9?,10-;/m0./s1
InChIKeyLAMYTHKFDGRGHG-FTCYEJDNSA-N
XLogP1.13
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride
CID 171239073
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248752
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
ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride
CID 171257644
ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate
CID 171252900
ethyl (3S)-3-amino-3-(3,6-dibromo-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256673
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
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-6-methoxyphenyl)propanoate
CID 171245066
ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247191
ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride
CID 171240201

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride (CID 171252086) is ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1c(O)cc(O)cc1O.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride?
The InChIKey is LAMYTHKFDGRGHG-FTCYEJDNSA-N. The full InChI is InChI=1S/C11H14FNO5.ClH/c1-2-18-11(17)9(12)10(13)8-6(15)3-5(14)4-7(8)16;/h3-4,9-10,14-16H,2,13H2,1H3;1H/t9?,10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride has a molecular weight of 295.69 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171252086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).