ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride

C11H14ClF3N2O3 — CID 171257379

IUPACethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(F)c(N)c1O.Cl
InChIInChI=1S/C11H13F3N2O3.ClH/c1-2-19-10(18)11(13,14)9(16)5-3-4-6(12)7(15)8(5)17;/h3-4,9,17H,2,15-16H2,1H3;1H/t9-;/m0./s1
InChIKeyBXTZWGZBCOVCGL-FVGYRXGTSA-N
MW314.69 g/mol
LogP1.73
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride (PubChem CID 171257379) has the molecular formula C11H14ClF3N2O3 and a molecular weight of 314.69 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
PubChem CID171257379
Molecular FormulaC11H14ClF3N2O3
Molecular Weight314.69 g/mol
Exact Mass314.06
IUPAC Nameethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(F)c(N)c1O.Cl
InChIInChI=1S/C11H13F3N2O3.ClH/c1-2-19-10(18)11(13,14)9(16)5-3-4-6(12)7(15)8(5)17;/h3-4,9,17H,2,15-16H2,1H3;1H/t9-;/m0./s1
InChIKeyBXTZWGZBCOVCGL-FVGYRXGTSA-N
XLogP1.73
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.69
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;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 (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
ethyl (3S)-3-amino-3-(3,6-difluoro-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171256489
ethyl (3R)-3-amino-3-(3-chloro-6-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171255855
ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate
CID 171240303
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171249723
ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246311
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258695
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249740
ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249379
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 171246292
ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255743

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride (CID 171257379) is ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1ccc(F)c(N)c1O.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride?
The InChIKey is BXTZWGZBCOVCGL-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H13F3N2O3.ClH/c1-2-19-10(18)11(13,14)9(16)5-3-4-6(12)7(15)8(5)17;/h3-4,9,17H,2,15-16H2,1H3;1H/t9-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride has a molecular weight of 314.69 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride is sourced from PubChem (CID 171257379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).