ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride

C12H13BrClFN2O3 — CID 171257912

IUPACethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1c(Br)ccc(C#N)c1O.Cl
InChIInChI=1S/C12H12BrFN2O3.ClH/c1-2-19-12(18)9(14)10(16)8-7(13)4-3-6(5-15)11(8)17;/h3-4,9-10,17H,2,16H2,1H3;1H/t9?,10-;/m0./s1
InChIKeyHLMMLZYOZKXBGV-FTCYEJDNSA-N
MW367.60 g/mol
LogP2.35
Rot. Bonds4

About ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride (PubChem CID 171257912) has the molecular formula C12H13BrClFN2O3 and a molecular weight of 367.60 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
PubChem CID171257912
Molecular FormulaC12H13BrClFN2O3
Molecular Weight367.60 g/mol
Exact Mass365.98
IUPAC Nameethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1c(Br)ccc(C#N)c1O.Cl
InChIInChI=1S/C12H12BrFN2O3.ClH/c1-2-19-12(18)9(14)10(16)8-7(13)4-3-6(5-15)11(8)17;/h3-4,9-10,17H,2,16H2,1H3;1H/t9?,10-;/m0./s1
InChIKeyHLMMLZYOZKXBGV-FTCYEJDNSA-N
XLogP2.35
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.60
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-3-(3,6-dibromo-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256673
ethyl (3R)-3-amino-3-(6-cyano-3-fluoro-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171254156
ethyl (3R)-3-amino-3-(6-cyano-3-fluoro-2-hydroxyphenyl)-2-fluoropropanoate
CID 171254155
ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171258396
ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171257880
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
CID 171254565
3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
CID 171254539
ethyl (3S)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256245
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride
CID 171256907
ethyl (3R)-3-amino-3-(2,4-dibromo-6-hydroxyphenyl)-2-fluoropropanoate
CID 171252900
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride (CID 171257912) is ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1c(Br)ccc(C#N)c1O.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride?
The InChIKey is HLMMLZYOZKXBGV-FTCYEJDNSA-N. The full InChI is InChI=1S/C12H12BrFN2O3.ClH/c1-2-19-12(18)9(14)10(16)8-7(13)4-3-6(5-15)11(8)17;/h3-4,9-10,17H,2,16H2,1H3;1H/t9?,10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride has a molecular weight of 367.60 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171257912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).