ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate

C9H11F2NO2S — CID 171243650

IUPACethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1cccs1
InChIInChI=1S/C9H11F2NO2S/c1-2-14-8(13)9(10,11)7(12)6-4-3-5-15-6/h3-5,7H,2,12H2,1H3/t7-/m1/s1
InChIKeyCMMIAXSXHVAMOS-SSDOTTSWSA-N
MW235.25 g/mol
LogP1.95
Rot. Bonds4

About ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate

ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate (PubChem CID 171243650) has the molecular formula C9H11F2NO2S and a molecular weight of 235.25 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate
PubChem CID171243650
Molecular FormulaC9H11F2NO2S
Molecular Weight235.25 g/mol
Exact Mass235.05
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1cccs1
InChIInChI=1S/C9H11F2NO2S/c1-2-14-8(13)9(10,11)7(12)6-4-3-5-15-6/h3-5,7H,2,12H2,1H3/t7-/m1/s1
InChIKeyCMMIAXSXHVAMOS-SSDOTTSWSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride
CID 171250552
ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171248576
ethyl (3R)-3-amino-3-(3-ethoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241487
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride
CID 171250473
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
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate (CID 171243650) is ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate is CCOC(=O)C(F)(F)[C@H](N)c1cccs1.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate?
The InChIKey is CMMIAXSXHVAMOS-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11F2NO2S/c1-2-14-8(13)9(10,11)7(12)6-4-3-5-15-6/h3-5,7H,2,12H2,1H3/t7-/m1/s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate?
ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate has a molecular weight of 235.25 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 171243650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).