ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride

C13H18BrClFNO3 — CID 171257644

IUPACethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1c(O)cc(C)c(Br)c1C.Cl
InChIInChI=1S/C13H17BrFNO3.ClH/c1-4-19-13(18)11(15)12(16)9-7(3)10(14)6(2)5-8(9)17;/h5,11-12,17H,4,16H2,1-3H3;1H/t11?,12-;/m0./s1
InChIKeyQUVIZKOISNKEKJ-MMFRDWCLSA-N
MW370.65 g/mol
LogP3.09
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride (PubChem CID 171257644) has the molecular formula C13H18BrClFNO3 and a molecular weight of 370.65 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride
PubChem CID171257644
Molecular FormulaC13H18BrClFNO3
Molecular Weight370.65 g/mol
Exact Mass369.01
IUPAC Nameethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1c(O)cc(C)c(Br)c1C.Cl
InChIInChI=1S/C13H17BrFNO3.ClH/c1-4-19-13(18)11(15)12(16)9-7(3)10(14)6(2)5-8(9)17;/h5,11-12,17H,4,16H2,1-3H3;1H/t11?,12-;/m0./s1
InChIKeyQUVIZKOISNKEKJ-MMFRDWCLSA-N
XLogP3.09
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.65
LogP ≤ 53.09
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-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride
CID 171252086
ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256245
ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate
CID 171252900
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride
CID 171239073
ethyl (3S)-3-amino-3-(3,6-dibromo-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256673
2-amino-2-(3-bromo-6-hydroxy-2,4-dimethylphenyl)acetic acid
CID 84810252
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
ethyl 2-(3-bromo-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
CID 117487979
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247823
2-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3,5-dimethylphenol
CID 131158931
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride
CID 171256907

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride (CID 171257644) is ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1c(O)cc(C)c(Br)c1C.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride?
The InChIKey is QUVIZKOISNKEKJ-MMFRDWCLSA-N. The full InChI is InChI=1S/C13H17BrFNO3.ClH/c1-4-19-13(18)11(15)12(16)9-7(3)10(14)6(2)5-8(9)17;/h5,11-12,17H,4,16H2,1-3H3;1H/t11?,12-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride has a molecular weight of 370.65 g/mol, XLogP of 3.09, 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-(3-bromo-6-hydroxy-2,4-dimethylphenyl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171257644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).