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

C9H9ClFNO3 — CID 131512220

IUPACmethyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate
SMILESCOC(=O)[C@@H](N)c1cc(F)cc(Cl)c1O
InChIInChI=1S/C9H9ClFNO3/c1-15-9(14)7(12)5-2-4(11)3-6(10)8(5)13/h2-3,7,13H,12H2,1H3/t7-/m0/s1
InChIKeyGGUXAFVMLQFOLS-ZETCQYMHSA-N
MW233.63 g/mol
LogP1.36
Rot. Bonds2

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

methyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate (PubChem CID 131512220) has the molecular formula C9H9ClFNO3 and a molecular weight of 233.63 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate
PubChem CID131512220
Molecular FormulaC9H9ClFNO3
Molecular Weight233.63 g/mol
Exact Mass233.03
IUPAC Namemethyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate
SMILESCOC(=O)[C@@H](N)c1cc(F)cc(Cl)c1O
InChIInChI=1S/C9H9ClFNO3/c1-15-9(14)7(12)5-2-4(11)3-6(10)8(5)13/h2-3,7,13H,12H2,1H3/t7-/m0/s1
InChIKeyGGUXAFVMLQFOLS-ZETCQYMHSA-N
XLogP1.36
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.63
LogP ≤ 51.36
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 (3S)-3-amino-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171259313
methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride
CID 171225007
methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171257246
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
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
methyl (2R)-2-amino-2-(3,4-dichloro-2-hydroxyphenyl)acetate
CID 131463179
methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171256718
2-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117314960
2-[(1R)-1-amino-2-fluoroethyl]-6-chloro-4-fluorophenol;hydrochloride
CID 171255975
methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate
CID 131423206

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate?
The IUPAC name of methyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate (CID 131512220) is methyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate?
The canonical SMILES for methyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate is COC(=O)[C@@H](N)c1cc(F)cc(Cl)c1O.
What is the InChIKey of methyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate?
The InChIKey is GGUXAFVMLQFOLS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9ClFNO3/c1-15-9(14)7(12)5-2-4(11)3-6(10)8(5)13/h2-3,7,13H,12H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate?
methyl (2S)-2-amino-2-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate has a molecular weight of 233.63 g/mol, XLogP of 1.36, 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-(3-chloro-5-fluoro-2-hydroxyphenyl)acetate is sourced from PubChem (CID 131512220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).