ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate

C12H11BrF2N2O3 — CID 171257880

IUPACethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1c(Br)ccc(C#N)c1O
InChIInChI=1S/C12H11BrF2N2O3/c1-2-20-11(19)12(14,15)10(17)8-7(13)4-3-6(5-16)9(8)18/h3-4,10,18H,2,17H2,1H3/t10-/m0/s1
InChIKeyMSKMDRWEXHEDSX-JTQLQIEISA-N
MW349.13 g/mol
LogP2.22
Rot. Bonds4

About ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate

ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate (PubChem CID 171257880) has the molecular formula C12H11BrF2N2O3 and a molecular weight of 349.13 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
PubChem CID171257880
Molecular FormulaC12H11BrF2N2O3
Molecular Weight349.13 g/mol
Exact Mass347.99
IUPAC Nameethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1c(Br)ccc(C#N)c1O
InChIInChI=1S/C12H11BrF2N2O3/c1-2-20-11(19)12(14,15)10(17)8-7(13)4-3-6(5-16)9(8)18/h3-4,10,18H,2,17H2,1H3/t10-/m0/s1
InChIKeyMSKMDRWEXHEDSX-JTQLQIEISA-N
XLogP2.22
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.13
LogP ≤ 52.22
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-(6-cyano-3-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171257466
ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171257912
ethyl (3S)-3-amino-3-(3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171259237
3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
CID 171254539
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
CID 171254565
ethyl (3S)-3-amino-3-(3,6-difluoro-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171256489
ethyl (3S)-3-amino-3-(5-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171257427
ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171238868
ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255743
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247813
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methyl-6-nitrophenyl)propanoate
CID 171258637
ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate
CID 171240367

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate (CID 171257880) is ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@@H](N)c1c(Br)ccc(C#N)c1O.
What is the InChIKey of ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate?
The InChIKey is MSKMDRWEXHEDSX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11BrF2N2O3/c1-2-20-11(19)12(14,15)10(17)8-7(13)4-3-6(5-16)9(8)18/h3-4,10,18H,2,17H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate?
ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate has a molecular weight of 349.13 g/mol, XLogP of 2.22, 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)-2,2-difluoropropanoate is sourced from PubChem (CID 171257880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).