methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride

C9H10BrClFNO3 — CID 171256718

IUPACmethyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1cc(Br)cc(F)c1O.Cl
InChIInChI=1S/C9H9BrFNO3.ClH/c1-15-9(14)7(12)5-2-4(10)3-6(11)8(5)13;/h2-3,7,13H,12H2,1H3;1H/t7-;/m0./s1
InChIKeyQDLDBHGYSREYGZ-FJXQXJEOSA-N
MW314.54 g/mol
LogP1.89
Rot. Bonds2

About methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride

methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride (PubChem CID 171256718) has the molecular formula C9H10BrClFNO3 and a molecular weight of 314.54 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride
PubChem CID171256718
Molecular FormulaC9H10BrClFNO3
Molecular Weight314.54 g/mol
Exact Mass312.95
IUPAC Namemethyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1cc(Br)cc(F)c1O.Cl
InChIInChI=1S/C9H9BrFNO3.ClH/c1-15-9(14)7(12)5-2-4(10)3-6(11)8(5)13;/h2-3,7,13H,12H2,1H3;1H/t7-;/m0./s1
InChIKeyQDLDBHGYSREYGZ-FJXQXJEOSA-N
XLogP1.89
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 51.89
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

methyl (2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate
CID 131264522
methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate
CID 131420968
methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171258970
methyl (2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)acetate;hydrochloride
CID 171226301
(2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetic acid
CID 130691393
2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetic acid
CID 77129596
methyl (2R)-2-amino-2-(5-bromo-2-fluorophenyl)acetate;hydrochloride
CID 171220169
2-[(1R)-1-amino-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256747
2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
CID 130713722
methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171257246
methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride
CID 171225007
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256743

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride (CID 171256718) is methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride is COC(=O)[C@@H](N)c1cc(Br)cc(F)c1O.Cl.
What is the InChIKey of methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride?
The InChIKey is QDLDBHGYSREYGZ-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H9BrFNO3.ClH/c1-15-9(14)7(12)5-2-4(10)3-6(11)8(5)13;/h2-3,7,13H,12H2,1H3;1H/t7-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride?
methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride has a molecular weight of 314.54 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride is sourced from PubChem (CID 171256718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).