ethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate

C12H15F2NO3 — CID 171253983

IUPACethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate
SMILESCCOC(=O)C(F)[C@H](N)c1c(F)ccc(C)c1O
InChIInChI=1S/C12H15F2NO3/c1-3-18-12(17)9(14)10(15)8-7(13)5-4-6(2)11(8)16/h4-5,9-10,16H,3,15H2,1-2H3/t9?,10-/m1/s1
InChIKeyXJXWPOSYVADDAJ-QVDQXJPCSA-N
MW259.25 g/mol
LogP1.74
Rot. Bonds4

About ethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate

ethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate (PubChem CID 171253983) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate
PubChem CID171253983
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate
SMILESCCOC(=O)C(F)[C@H](N)c1c(F)ccc(C)c1O
InChIInChI=1S/C12H15F2NO3/c1-3-18-12(17)9(14)10(15)8-7(13)5-4-6(2)11(8)16/h4-5,9-10,16H,3,15H2,1-2H3/t9?,10-/m1/s1
InChIKeyXJXWPOSYVADDAJ-QVDQXJPCSA-N
XLogP1.74
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.74
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 (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride
CID 171256907
ethyl (3R)-3-amino-3-(6-cyano-3-fluoro-2-hydroxyphenyl)-2-fluoropropanoate
CID 171254155
ethyl (3R)-3-amino-3-(6-cyano-3-fluoro-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171254156
2-[(1R)-1-amino-2,2-difluoroethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253959
3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride
CID 171239073
ethyl (3S)-3-amino-3-(3,6-dibromo-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256673
ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride
CID 171243248
2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257321
(2S)-2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetic acid
CID 66510686
ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride
CID 171252086
2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253947

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate (CID 171253983) is ethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate is CCOC(=O)C(F)[C@H](N)c1c(F)ccc(C)c1O.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate?
The InChIKey is XJXWPOSYVADDAJ-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-3-18-12(17)9(14)10(15)8-7(13)5-4-6(2)11(8)16/h4-5,9-10,16H,3,15H2,1-2H3/t9?,10-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate?
ethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate has a molecular weight of 259.25 g/mol, XLogP of 1.74, 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-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate is sourced from PubChem (CID 171253983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).