ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride

C11H14Cl2FNO3 — CID 171247191

IUPACethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(O)c(Cl)c1.Cl
InChIInChI=1S/C11H13ClFNO3.ClH/c1-2-17-11(16)9(13)10(14)6-3-4-8(15)7(12)5-6;/h3-5,9-10,15H,2,14H2,1H3;1H/t9?,10-;/m0./s1
InChIKeyXGDAABNRYSPQRC-FTCYEJDNSA-N
MW298.14 g/mol
LogP2.37
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride (PubChem CID 171247191) has the molecular formula C11H14Cl2FNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
PubChem CID171247191
Molecular FormulaC11H14Cl2FNO3
Molecular Weight298.14 g/mol
Exact Mass297.03
IUPAC Nameethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(O)c(Cl)c1.Cl
InChIInChI=1S/C11H13ClFNO3.ClH/c1-2-17-11(16)9(13)10(14)6-3-4-8(15)7(12)5-6;/h3-5,9-10,15H,2,14H2,1H3;1H/t9?,10-;/m0./s1
InChIKeyXGDAABNRYSPQRC-FTCYEJDNSA-N
XLogP2.37
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247823
ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
CID 10957417
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
ethyl (3S)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171246008
ethyl (3R)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171239296
ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride
CID 171240201
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
[(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride
CID 10957416
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2-chlorophenol
CID 131030201
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride (CID 171247191) is ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1ccc(O)c(Cl)c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride?
The InChIKey is XGDAABNRYSPQRC-FTCYEJDNSA-N. The full InChI is InChI=1S/C11H13ClFNO3.ClH/c1-2-17-11(16)9(13)10(14)6-3-4-8(15)7(12)5-6;/h3-5,9-10,15H,2,14H2,1H3;1H/t9?,10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride has a molecular weight of 298.14 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171247191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).