methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride

C10H10BrClF3NO3 — CID 171258970

IUPACmethyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1cc(Br)cc(C(F)(F)F)c1O.Cl
InChIInChI=1S/C10H9BrF3NO3.ClH/c1-18-9(17)7(15)5-2-4(11)3-6(8(5)16)10(12,13)14;/h2-3,7,16H,15H2,1H3;1H/t7-;/m0./s1
InChIKeyNDUJUEJRQUSJNF-FJXQXJEOSA-N
MW364.55 g/mol
LogP2.77
Rot. Bonds2

About methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride

methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride (PubChem CID 171258970) has the molecular formula C10H10BrClF3NO3 and a molecular weight of 364.55 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride
PubChem CID171258970
Molecular FormulaC10H10BrClF3NO3
Molecular Weight364.55 g/mol
Exact Mass362.95
IUPAC Namemethyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1cc(Br)cc(C(F)(F)F)c1O.Cl
InChIInChI=1S/C10H9BrF3NO3.ClH/c1-18-9(17)7(15)5-2-4(11)3-6(8(5)16)10(12,13)14;/h2-3,7,16H,15H2,1H3;1H/t7-;/m0./s1
InChIKeyNDUJUEJRQUSJNF-FJXQXJEOSA-N
XLogP2.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 52.77
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-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171258973
methyl (2S)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171256718
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
CID 171255670
methyl (2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate
CID 131264522
2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
CID 171255621
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171226749
4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride
CID 171255666
methyl (2R)-2-amino-2-(3,5-ditert-butyl-2-hydroxyphenyl)acetate
CID 171221473
methyl (2R)-2-amino-2-(5-bromo-2-fluorophenyl)acetate;hydrochloride
CID 171220169
methyl (2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171227758
methyl (2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)acetate;hydrochloride
CID 171226301
methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171257246

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride (CID 171258970) is methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride is COC(=O)[C@@H](N)c1cc(Br)cc(C(F)(F)F)c1O.Cl.
What is the InChIKey of methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride?
The InChIKey is NDUJUEJRQUSJNF-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H9BrF3NO3.ClH/c1-18-9(17)7(15)5-2-4(11)3-6(8(5)16)10(12,13)14;/h2-3,7,16H,15H2,1H3;1H/t7-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride?
methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride has a molecular weight of 364.55 g/mol, XLogP of 2.77, 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-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride is sourced from PubChem (CID 171258970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).