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

C12H14BrF2NO3 — CID 171246879

IUPACethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(Br)ccc1OC
InChIInChI=1S/C12H14BrF2NO3/c1-3-19-11(17)12(14,15)10(16)8-6-7(13)4-5-9(8)18-2/h4-6,10H,3,16H2,1-2H3/t10-/m0/s1
InChIKeySMJSGAUTMIIWSU-JTQLQIEISA-N
MW338.15 g/mol
LogP2.66
Rot. Bonds5

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

ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate (PubChem CID 171246879) has the molecular formula C12H14BrF2NO3 and a molecular weight of 338.15 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
PubChem CID171246879
Molecular FormulaC12H14BrF2NO3
Molecular Weight338.15 g/mol
Exact Mass337.01
IUPAC Nameethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc(Br)ccc1OC
InChIInChI=1S/C12H14BrF2NO3/c1-3-19-11(17)12(14,15)10(16)8-6-7(13)4-5-9(8)18-2/h4-6,10H,3,16H2,1-2H3/t10-/m0/s1
InChIKeySMJSGAUTMIIWSU-JTQLQIEISA-N
XLogP2.66
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62397967
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate
CID 171250660
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171251366
ethyl (3S)-3-amino-3-(2,4-dimethoxyphenyl)-2,2-difluoropropanoate
CID 171246682
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-2-methoxyphenyl)propanoate
CID 171246553
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate
CID 171246062
ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate
CID 171240367
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246734
ethyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171244939
ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
CID 102076818
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 171246292

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate (CID 171246879) is ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@@H](N)c1cc(Br)ccc1OC.
What is the InChIKey of ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate?
The InChIKey is SMJSGAUTMIIWSU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrF2NO3/c1-3-19-11(17)12(14,15)10(16)8-6-7(13)4-5-9(8)18-2/h4-6,10H,3,16H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate?
ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate has a molecular weight of 338.15 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate is sourced from PubChem (CID 171246879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).