ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride

C11H12ClF3N2O5 — CID 171258022

IUPACethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc([N+](=O)[O-])cc(F)c1O.Cl
InChIInChI=1S/C11H11F3N2O5.ClH/c1-2-21-10(18)11(13,14)9(15)6-3-5(16(19)20)4-7(12)8(6)17;/h3-4,9,17H,2,15H2,1H3;1H/t9-;/m0./s1
InChIKeyRUAUGKGKGDMGLJ-FVGYRXGTSA-N
MW344.67 g/mol
LogP2.06
Rot. Bonds5

About ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride (PubChem CID 171258022) has the molecular formula C11H12ClF3N2O5 and a molecular weight of 344.67 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride
PubChem CID171258022
Molecular FormulaC11H12ClF3N2O5
Molecular Weight344.67 g/mol
Exact Mass344.04
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc([N+](=O)[O-])cc(F)c1O.Cl
InChIInChI=1S/C11H11F3N2O5.ClH/c1-2-21-10(18)11(13,14)9(15)6-3-5(16(19)20)4-7(12)8(6)17;/h3-4,9,17H,2,15H2,1H3;1H/t9-;/m0./s1
InChIKeyRUAUGKGKGDMGLJ-FVGYRXGTSA-N
XLogP2.06
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.67
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;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-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171251805
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride
CID 171248328
methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171254677
ethyl (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropanoate
CID 171241884
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
CID 171254705
2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol
CID 131529653
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171249723
ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate
CID 171248480
2-(1-aminoethyl)-6-fluoro-4-nitrophenol
CID 117289050
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171257379

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride (CID 171258022) is ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1cc([N+](=O)[O-])cc(F)c1O.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride?
The InChIKey is RUAUGKGKGDMGLJ-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H11F3N2O5.ClH/c1-2-21-10(18)11(13,14)9(15)6-3-5(16(19)20)4-7(12)8(6)17;/h3-4,9,17H,2,15H2,1H3;1H/t9-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride has a molecular weight of 344.67 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171258022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).