methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate

C9H9ClFNO3 — CID 131423206

IUPACmethyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate
SMILESCOC(=O)[C@@H](N)c1c(Cl)ccc(F)c1O
InChIInChI=1S/C9H9ClFNO3/c1-15-9(14)7(12)6-4(10)2-3-5(11)8(6)13/h2-3,7,13H,12H2,1H3/t7-/m0/s1
InChIKeyRUTNXHKMPXPGDL-ZETCQYMHSA-N
MW233.63 g/mol
LogP1.36
Rot. Bonds2

About methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate

methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate (PubChem CID 131423206) has the molecular formula C9H9ClFNO3 and a molecular weight of 233.63 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate
PubChem CID131423206
Molecular FormulaC9H9ClFNO3
Molecular Weight233.63 g/mol
Exact Mass233.03
IUPAC Namemethyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate
SMILESCOC(=O)[C@@H](N)c1c(Cl)ccc(F)c1O
InChIInChI=1S/C9H9ClFNO3/c1-15-9(14)7(12)6-4(10)2-3-5(11)8(6)13/h2-3,7,13H,12H2,1H3/t7-/m0/s1
InChIKeyRUTNXHKMPXPGDL-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 (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate
CID 131503024
methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride
CID 171228604
methyl (2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)acetate
CID 131624648
methyl (2S)-2-amino-2-(6-chloro-2-fluoro-3-methylphenyl)acetate;hydrochloride
CID 171209172
methyl 2-amino-2-(2,5-dichlorophenyl)acetate;hydrochloride
CID 162344729
methyl (2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetate;hydrochloride
CID 171209713
2-(6-chloro-3-fluoro-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117314963
methyl (2R)-2-amino-2-(3,4-dichloro-2-hydroxyphenyl)acetate
CID 131463179
methyl (2S)-2-amino-2-(2-chloro-6-methylphenyl)acetate
CID 130673957
methyl (2S)-2-amino-2-(2,4-dichloro-6-hydroxyphenyl)acetate;hydrochloride
CID 171211605
methyl 2-amino-2-(2-chloro-6-methylphenyl)acetate
CID 130059706
3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol
CID 131010003

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate?
The IUPAC name of methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate (CID 131423206) is methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate?
The canonical SMILES for methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate is COC(=O)[C@@H](N)c1c(Cl)ccc(F)c1O.
What is the InChIKey of methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate?
The InChIKey is RUTNXHKMPXPGDL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9ClFNO3/c1-15-9(14)7(12)6-4(10)2-3-5(11)8(6)13/h2-3,7,13H,12H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate?
methyl (2S)-2-amino-2-(6-chloro-3-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-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate is sourced from PubChem (CID 131423206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).