ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride

C11H13Br2ClFNO3 — CID 171256245

IUPACethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1c(O)cc(Br)cc1Br.Cl
InChIInChI=1S/C11H12Br2FNO3.ClH/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;1H/t9?,10-;/m0./s1
InChIKeyBHTDLHNCAUCDED-FTCYEJDNSA-N
MW421.49 g/mol
LogP3.24
Rot. Bonds4

About ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride (PubChem CID 171256245) has the molecular formula C11H13Br2ClFNO3 and a molecular weight of 421.49 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
PubChem CID171256245
Molecular FormulaC11H13Br2ClFNO3
Molecular Weight421.49 g/mol
Exact Mass418.89
IUPAC Nameethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1c(O)cc(Br)cc1Br.Cl
InChIInChI=1S/C11H12Br2FNO3.ClH/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;1H/t9?,10-;/m0./s1
InChIKeyBHTDLHNCAUCDED-FTCYEJDNSA-N
XLogP3.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.24
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 (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate
CID 171252900
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 (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
3,5-dibromo-2-[(1S)-1,2-diaminoethyl]phenol;hydrochloride
CID 171256229
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride (CID 171256245) is ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1c(O)cc(Br)cc1Br.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride?
The InChIKey is BHTDLHNCAUCDED-FTCYEJDNSA-N. The full InChI is InChI=1S/C11H12Br2FNO3.ClH/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;1H/t9?,10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride has a molecular weight of 421.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171256245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).