ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate

C12H14BrF2NO4 — CID 171250660

IUPACethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(Br)cc(OC)c1O
InChIInChI=1S/C12H14BrF2NO4/c1-3-20-11(18)12(14,15)10(16)7-4-6(13)5-8(19-2)9(7)17/h4-5,10,17H,3,16H2,1-2H3/t10-/m0/s1
InChIKeyHLNPLYKFYFMXPL-JTQLQIEISA-N
MW354.15 g/mol
LogP2.36
Rot. Bonds5

About ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate

ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate (PubChem CID 171250660) has the molecular formula C12H14BrF2NO4 and a molecular weight of 354.15 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate
PubChem CID171250660
Molecular FormulaC12H14BrF2NO4
Molecular Weight354.15 g/mol
Exact Mass353.01
IUPAC Nameethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(Br)cc(OC)c1O
InChIInChI=1S/C12H14BrF2NO4/c1-3-20-11(18)12(14,15)10(16)7-4-6(13)5-8(19-2)9(7)17/h4-5,10,17H,3,16H2,1-2H3/t10-/m0/s1
InChIKeyHLNPLYKFYFMXPL-JTQLQIEISA-N
XLogP2.36
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 52.36
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-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
CID 171246879
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171251805
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate
CID 171243943
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate
CID 171246062
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-2-methoxyphenyl)propanoate
CID 171246553
ethyl (3S)-3-amino-3-(2,4-dimethoxyphenyl)-2,2-difluoropropanoate
CID 171246682
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258525
ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62397967
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171251366
ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171244939
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-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate (CID 171250660) is ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@@H](N)c1cc(Br)cc(OC)c1O.
What is the InChIKey of ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate?
The InChIKey is HLNPLYKFYFMXPL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrF2NO4/c1-3-20-11(18)12(14,15)10(16)7-4-6(13)5-8(19-2)9(7)17/h4-5,10,17H,3,16H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate?
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate has a molecular weight of 354.15 g/mol, XLogP of 2.36, 5 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-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate is sourced from PubChem (CID 171250660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).