ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride

C11H17ClFNO3 — CID 171250992

IUPACethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(C)c(C)o1.Cl
InChIInChI=1S/C11H16FNO3.ClH/c1-4-15-11(14)9(12)10(13)8-5-6(2)7(3)16-8;/h5,9-10H,4,13H2,1-3H3;1H/t9?,10-;/m0./s1
InChIKeyXBRWJLZLAMVQAP-FTCYEJDNSA-N
MW265.71 g/mol
LogP2.22
Rot. Bonds4

About ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride (PubChem CID 171250992) has the molecular formula C11H17ClFNO3 and a molecular weight of 265.71 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride
PubChem CID171250992
Molecular FormulaC11H17ClFNO3
Molecular Weight265.71 g/mol
Exact Mass265.09
IUPAC Nameethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(C)c(C)o1.Cl
InChIInChI=1S/C11H16FNO3.ClH/c1-4-15-11(14)9(12)10(13)8-5-6(2)7(3)16-8;/h5,9-10H,4,13H2,1-3H3;1H/t9?,10-;/m0./s1
InChIKeyXBRWJLZLAMVQAP-FTCYEJDNSA-N
XLogP2.22
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethylphenyl)propanoate;hydrochloride
CID 171239073
ethyl (3R)-3-amino-2-fluoro-3-[5-(hydroxymethyl)furan-2-yl]propanoate
CID 171243533
ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride
CID 171252086
ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride
CID 171245657
ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride
CID 171245711
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride
CID 171256907
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
diethyl 2,3-difluorobutanedioate
CID 12868425
(1R,2S)-1-(4,5-dimethylfuran-2-yl)propane-1,2-diamine
CID 130804019
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride
CID 171244245

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride (CID 171250992) is ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1cc(C)c(C)o1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride?
The InChIKey is XBRWJLZLAMVQAP-FTCYEJDNSA-N. The full InChI is InChI=1S/C11H16FNO3.ClH/c1-4-15-11(14)9(12)10(13)8-5-6(2)7(3)16-8;/h5,9-10H,4,13H2,1-3H3;1H/t9?,10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride has a molecular weight of 265.71 g/mol, XLogP of 2.22, 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-3-(4,5-dimethylfuran-2-yl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171250992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).