methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate

C9H10BrNO3 — CID 130059952

IUPACmethyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate
SMILESCOC(=O)C(N)c1cccc(Br)c1O
InChIInChI=1S/C9H10BrNO3/c1-14-9(13)7(11)5-3-2-4-6(10)8(5)12/h2-4,7,12H,11H2,1H3
InChIKeyKSIADGMDEISJDM-UHFFFAOYSA-N
MW260.09 g/mol
LogP1.33
Rot. Bonds2

About methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate

methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate (PubChem CID 130059952) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate
PubChem CID130059952
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Namemethyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate
SMILESCOC(=O)C(N)c1cccc(Br)c1O
InChIInChI=1S/C9H10BrNO3/c1-14-9(13)7(11)5-3-2-4-6(10)8(5)12/h2-4,7,12H,11H2,1H3
InChIKeyKSIADGMDEISJDM-UHFFFAOYSA-N
XLogP1.33
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 51.33
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 (2R)-2-amino-2-(2-hydroxy-3-methylphenyl)acetate
CID 130649312
methyl (2R)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetate
CID 171253853
methyl (2S)-2-amino-2-[2-hydroxy-3-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171258855
methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate
CID 170883663
methyl 2-amino-2-(2-bromo-6-chlorophenyl)acetate
CID 131421509
methyl 2-amino-2-[5-(1-amino-2-oxopropyl)naphthalen-1-yl]acetate
CID 142960386
2-bromo-6-propan-2-ylphenol
CID 14663965
methyl (2S)-2-amino-2-naphthalen-1-ylacetate;hydrochloride
CID 171212058
methyl (2R)-2-amino-2-(3,4-dichloro-2-hydroxyphenyl)acetate
CID 131463179
2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol
CID 131151173
methyl (2R)-2-amino-2-(2-iodophenyl)acetate;hydrochloride
CID 171230140
methyl 2-amino-2-(2-bromo-5-chlorophenyl)acetate
CID 66156456

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate?
The IUPAC name of methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate (CID 130059952) is methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate.
What is the SMILES notation for methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate?
The canonical SMILES for methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate is COC(=O)C(N)c1cccc(Br)c1O.
What is the InChIKey of methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate?
The InChIKey is KSIADGMDEISJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-14-9(13)7(11)5-3-2-4-6(10)8(5)12/h2-4,7,12H,11H2,1H3.
What are the key properties of methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate?
methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate has a molecular weight of 260.09 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate is sourced from PubChem (CID 130059952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).