ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate

C11H12Br2FNO3 — CID 171252900

IUPACethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@H](N)c1c(O)cc(Br)cc1Br
InChIInChI=1S/C11H12Br2FNO3/c1-2-18-11(17)9(14)10(15)8-6(13)3-5(12)4-7(8)16/h3-4,9-10,16H,2,15H2,1H3/t9?,10-/m1/s1
InChIKeyUUPYORXRCBNQKY-QVDQXJPCSA-N
MW385.03 g/mol
LogP2.82
Rot. Bonds4

About ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate

ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate (PubChem CID 171252900) has the molecular formula C11H12Br2FNO3 and a molecular weight of 385.03 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate
PubChem CID171252900
Molecular FormulaC11H12Br2FNO3
Molecular Weight385.03 g/mol
Exact Mass382.92
IUPAC Nameethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@H](N)c1c(O)cc(Br)cc1Br
InChIInChI=1S/C11H12Br2FNO3/c1-2-18-11(17)9(14)10(15)8-6(13)3-5(12)4-7(8)16/h3-4,9-10,16H,2,15H2,1H3/t9?,10-/m1/s1
InChIKeyUUPYORXRCBNQKY-QVDQXJPCSA-N
XLogP2.82
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.03
LogP ≤ 52.82
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

ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256245
ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride
CID 171252086
ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride
CID 171257644
ethyl (3S)-3-amino-3-(3,6-dibromo-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256673
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247823
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride
CID 171239073
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171242047
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate
CID 171243943
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248752
methyl (2S)-2-amino-2-(2,4-dibromo-6-hydroxyphenyl)acetate;hydrochloride
CID 171256212
ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride
CID 171245711
ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171257912

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate?
The IUPAC name of ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate (CID 171252900) is ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate is CCOC(=O)C(F)[C@H](N)c1c(O)cc(Br)cc1Br.
What is the InChIKey of ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate?
The InChIKey is UUPYORXRCBNQKY-QVDQXJPCSA-N. The full InChI is InChI=1S/C11H12Br2FNO3/c1-2-18-11(17)9(14)10(15)8-6(13)3-5(12)4-7(8)16/h3-4,9-10,16H,2,15H2,1H3/t9?,10-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate?
ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate has a molecular weight of 385.03 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate is sourced from PubChem (CID 171252900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).