ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate

C12H15F2NO2S — CID 171243874

IUPACethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(SC)cc1
InChIInChI=1S/C12H15F2NO2S/c1-3-17-11(16)12(13,14)10(15)8-4-6-9(18-2)7-5-8/h4-7,10H,3,15H2,1-2H3/t10-/m1/s1
InChIKeyZWDNKTWNRUUMBQ-SNVBAGLBSA-N
MW275.32 g/mol
LogP2.61
Rot. Bonds5

About ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate

ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate (PubChem CID 171243874) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
PubChem CID171243874
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Nameethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(SC)cc1
InChIInChI=1S/C12H15F2NO2S/c1-3-17-11(16)12(13,14)10(15)8-4-6-9(18-2)7-5-8/h4-7,10H,3,15H2,1-2H3/t10-/m1/s1
InChIKeyZWDNKTWNRUUMBQ-SNVBAGLBSA-N
XLogP2.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 171251286
ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171238868
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769
ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246798

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate (CID 171243874) is ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate is CCOC(=O)C(F)(F)[C@H](N)c1ccc(SC)cc1.
What is the InChIKey of ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate?
The InChIKey is ZWDNKTWNRUUMBQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c1-3-17-11(16)12(13,14)10(15)8-4-6-9(18-2)7-5-8/h4-7,10H,3,15H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate?
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate has a molecular weight of 275.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 171243874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).