ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate

C13H17F2NO3 — CID 171246535

IUPACethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(OCC)cc1
InChIInChI=1S/C13H17F2NO3/c1-3-18-10-7-5-9(6-8-10)11(16)13(14,15)12(17)19-4-2/h5-8,11H,3-4,16H2,1-2H3/t11-/m0/s1
InChIKeyUNFGQIAKGVDYHQ-NSHDSACASA-N
MW273.28 g/mol
LogP2.28
Rot. Bonds6

About ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate

ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate (PubChem CID 171246535) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
PubChem CID171246535
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Nameethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(OCC)cc1
InChIInChI=1S/C13H17F2NO3/c1-3-18-10-7-5-9(6-8-10)11(16)13(14,15)12(17)19-4-2/h5-8,11H,3-4,16H2,1-2H3/t11-/m0/s1
InChIKeyUNFGQIAKGVDYHQ-NSHDSACASA-N
XLogP2.28
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate 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-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 171251286
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
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-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171238868
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171243874
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate (CID 171246535) is ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@@H](N)c1ccc(OCC)cc1.
What is the InChIKey of ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate?
The InChIKey is UNFGQIAKGVDYHQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-3-18-10-7-5-9(6-8-10)11(16)13(14,15)12(17)19-4-2/h5-8,11H,3-4,16H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate?
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate has a molecular weight of 273.28 g/mol, XLogP of 2.28, 6 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-ethoxyphenyl)-2,2-difluoropropanoate is sourced from PubChem (CID 171246535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).