methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride

C10H13ClFNO3 — CID 171225007

IUPACmethyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@H](N)c1cc(F)cc(C)c1O.Cl
InChIInChI=1S/C10H12FNO3.ClH/c1-5-3-6(11)4-7(9(5)13)8(12)10(14)15-2;/h3-4,8,13H,12H2,1-2H3;1H/t8-;/m1./s1
InChIKeyOLIAHVYFGTVCPZ-DDWIOCJRSA-N
MW249.67 g/mol
LogP1.43
Rot. Bonds2

About methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride

methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride (PubChem CID 171225007) has the molecular formula C10H13ClFNO3 and a molecular weight of 249.67 g/mol. Its IUPAC name is methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride
PubChem CID171225007
Molecular FormulaC10H13ClFNO3
Molecular Weight249.67 g/mol
Exact Mass249.06
IUPAC Namemethyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@H](N)c1cc(F)cc(C)c1O.Cl
InChIInChI=1S/C10H12FNO3.ClH/c1-5-3-6(11)4-7(9(5)13)8(12)10(14)15-2;/h3-4,8,13H,12H2,1-2H3;1H/t8-;/m1./s1
InChIKeyOLIAHVYFGTVCPZ-DDWIOCJRSA-N
XLogP1.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.67
LogP ≤ 51.43
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 (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171257246
methyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate
CID 131512220
3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid
CID 171258237
methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride
CID 171224868
methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate
CID 131420968
ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171205437
ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate
CID 171225009
methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171256718
methyl 2-amino-2-(4-hydroxy-3,5-dimethylphenyl)acetate
CID 60796972
methyl (2R)-2-amino-2-(2-hydroxy-3-methylphenyl)acetate
CID 130649312
methyl (2S)-2-amino-2-(2,5-difluorophenyl)acetate
CID 51888842
2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205435

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride?
The IUPAC name of methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride (CID 171225007) is methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride.
What is the SMILES notation for methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride?
The canonical SMILES for methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride is COC(=O)[C@H](N)c1cc(F)cc(C)c1O.Cl.
What is the InChIKey of methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride?
The InChIKey is OLIAHVYFGTVCPZ-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H12FNO3.ClH/c1-5-3-6(11)4-7(9(5)13)8(12)10(14)15-2;/h3-4,8,13H,12H2,1-2H3;1H/t8-;/m1./s1.
What are the key properties of methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride?
methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride has a molecular weight of 249.67 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride is sourced from PubChem (CID 171225007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).