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

C9H12ClFN2O3 — CID 171257246

IUPACmethyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1cc(F)cc(N)c1O.Cl
InChIInChI=1S/C9H11FN2O3.ClH/c1-15-9(14)7(12)5-2-4(10)3-6(11)8(5)13;/h2-3,7,13H,11-12H2,1H3;1H/t7-;/m0./s1
InChIKeyIRLCZEFJDGKLAU-FJXQXJEOSA-N
MW250.66 g/mol
LogP0.71
Rot. Bonds2

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

methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride (PubChem CID 171257246) has the molecular formula C9H12ClFN2O3 and a molecular weight of 250.66 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride
PubChem CID171257246
Molecular FormulaC9H12ClFN2O3
Molecular Weight250.66 g/mol
Exact Mass250.05
IUPAC Namemethyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1cc(F)cc(N)c1O.Cl
InChIInChI=1S/C9H11FN2O3.ClH/c1-15-9(14)7(12)5-2-4(10)3-6(11)8(5)13;/h2-3,7,13H,11-12H2,1H3;1H/t7-;/m0./s1
InChIKeyIRLCZEFJDGKLAU-FJXQXJEOSA-N
XLogP0.71
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride
CID 171225007
methyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate
CID 131512220
methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride
CID 171224868
methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171256718
methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate
CID 131420968
methyl (2S)-2-amino-2-(2,5-difluorophenyl)acetate
CID 51888842
methyl (2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate
CID 131264522
2-amino-6-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluorophenol
CID 66511506
methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate
CID 70554655
2-amino-6-[(1R)-1-amino-2-hydroxyethyl]-4-fluorophenol;hydrochloride
CID 171253901
2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride
CID 171257243
methyl (2S)-2-amino-2-(4-fluoro-2-methoxyphenyl)acetate;hydrochloride
CID 171205347

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride (CID 171257246) is methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride is COC(=O)[C@@H](N)c1cc(F)cc(N)c1O.Cl.
What is the InChIKey of methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride?
The InChIKey is IRLCZEFJDGKLAU-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H11FN2O3.ClH/c1-15-9(14)7(12)5-2-4(10)3-6(11)8(5)13;/h2-3,7,13H,11-12H2,1H3;1H/t7-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride?
methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride has a molecular weight of 250.66 g/mol, XLogP of 0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride is sourced from PubChem (CID 171257246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).