ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride

C12H16ClF2NO3 — CID 171256907

IUPACethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1c(C)ccc(F)c1O.Cl
InChIInChI=1S/C12H15F2NO3.ClH/c1-3-18-12(17)9(14)10(15)8-6(2)4-5-7(13)11(8)16;/h4-5,9-10,16H,3,15H2,1-2H3;1H/t9?,10-;/m0./s1
InChIKeyLWCURZPSMUNRMK-FTCYEJDNSA-N
MW295.71 g/mol
LogP2.16
Rot. Bonds4

About ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride (PubChem CID 171256907) has the molecular formula C12H16ClF2NO3 and a molecular weight of 295.71 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride
PubChem CID171256907
Molecular FormulaC12H16ClF2NO3
Molecular Weight295.71 g/mol
Exact Mass295.08
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1c(C)ccc(F)c1O.Cl
InChIInChI=1S/C12H15F2NO3.ClH/c1-3-18-12(17)9(14)10(15)8-6(2)4-5-7(13)11(8)16;/h4-5,9-10,16H,3,15H2,1-2H3;1H/t9?,10-;/m0./s1
InChIKeyLWCURZPSMUNRMK-FTCYEJDNSA-N
XLogP2.16
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.71
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate
CID 171253983
ethyl (3R)-3-amino-3-(6-cyano-3-fluoro-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171254156
ethyl (3R)-3-amino-3-(6-cyano-3-fluoro-2-hydroxyphenyl)-2-fluoropropanoate
CID 171254155
2-[(1R)-1-amino-2,2-difluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253538
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride
CID 171239073
2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253553
ethyl (3S)-3-amino-3-(3,6-dibromo-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256673
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253539
ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride
CID 171252086
ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride
CID 171243248
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride (CID 171256907) is ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1c(C)ccc(F)c1O.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride?
The InChIKey is LWCURZPSMUNRMK-FTCYEJDNSA-N. The full InChI is InChI=1S/C12H15F2NO3.ClH/c1-3-18-12(17)9(14)10(15)8-6(2)4-5-7(13)11(8)16;/h4-5,9-10,16H,3,15H2,1-2H3;1H/t9?,10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride has a molecular weight of 295.71 g/mol, XLogP of 2.16, 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-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171256907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).