methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate

C12H15BrClNO3 — CID 171256604

IUPACmethyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C12H15BrClNO3/c1-12(2,11(17)18-3)10(15)7-4-6(13)5-8(14)9(7)16/h4-5,10,16H,15H2,1-3H3/t10-/m0/s1
InChIKeyXLNLHFYIUIGNMF-JTQLQIEISA-N
MW336.61 g/mol
LogP3.01
Rot. Bonds3

About methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate

methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate (PubChem CID 171256604) has the molecular formula C12H15BrClNO3 and a molecular weight of 336.61 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate
PubChem CID171256604
Molecular FormulaC12H15BrClNO3
Molecular Weight336.61 g/mol
Exact Mass334.99
IUPAC Namemethyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C12H15BrClNO3/c1-12(2,11(17)18-3)10(15)7-4-6(13)5-8(14)9(7)16/h4-5,10,16H,15H2,1-3H3/t10-/m0/s1
InChIKeyXLNLHFYIUIGNMF-JTQLQIEISA-N
XLogP3.01
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 53.01
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 (3R)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171253262
methyl (3R)-3-amino-3-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171238676
methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171253778
methyl (3S)-3-amino-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171259313
methyl (3S)-3-amino-3-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171258973
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid
CID 171258124
methyl (3S)-3-amino-3-(5-bromo-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171245747
methyl (3S)-3-amino-3-(3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247986
methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499
methyl (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171239785
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253283
methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171240283

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate (CID 171256604) is methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](N)c1cc(Br)cc(Cl)c1O.
What is the InChIKey of methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate?
The InChIKey is XLNLHFYIUIGNMF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrClNO3/c1-12(2,11(17)18-3)10(15)7-4-6(13)5-8(14)9(7)16/h4-5,10,16H,15H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate?
methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate has a molecular weight of 336.61 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171256604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).