methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate

C12H15BrFNO3 — CID 171256253

IUPACmethyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc(Br)c(F)c1O
InChIInChI=1S/C12H15BrFNO3/c1-12(2,11(17)18-3)10(15)6-4-5-7(13)8(14)9(6)16/h4-5,10,16H,15H2,1-3H3/t10-/m0/s1
InChIKeyANHFEAVLQJAHED-JTQLQIEISA-N
MW320.16 g/mol
LogP2.49
Rot. Bonds3

About methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate

methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate (PubChem CID 171256253) has the molecular formula C12H15BrFNO3 and a molecular weight of 320.16 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
PubChem CID171256253
Molecular FormulaC12H15BrFNO3
Molecular Weight320.16 g/mol
Exact Mass319.02
IUPAC Namemethyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc(Br)c(F)c1O
InChIInChI=1S/C12H15BrFNO3/c1-12(2,11(17)18-3)10(15)6-4-5-7(13)8(14)9(6)16/h4-5,10,16H,15H2,1-3H3/t10-/m0/s1
InChIKeyANHFEAVLQJAHED-JTQLQIEISA-N
XLogP2.49
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 52.49
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-(2-bromo-5-fluorophenyl)-2,2-dimethylpropanoate
CID 171247255
methyl (3S)-3-amino-3-(3-bromo-6-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171253494
methyl (3R)-3-amino-3-(6-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256370
methyl (3R)-3-amino-3-(3-bromo-6-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256838
methyl (3R)-3-amino-3-(2-bromo-5-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247560
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239335
methyl (3R)-3-amino-3-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171238676
methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171254492
methyl (3R)-3-amino-3-(2,3-dihydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239936
methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
CID 171246949
methyl (3S)-3-amino-3-(5-bromo-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171245747
methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate (CID 171256253) is methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](N)c1ccc(Br)c(F)c1O.
What is the InChIKey of methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate?
The InChIKey is ANHFEAVLQJAHED-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrFNO3/c1-12(2,11(17)18-3)10(15)6-4-5-7(13)8(14)9(6)16/h4-5,10,16H,15H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate?
methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate has a molecular weight of 320.16 g/mol, XLogP of 2.49, 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-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171256253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).