ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride

C12H17ClFNO4 — CID 171240573

IUPACethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1cc(OC)ccc1O.Cl
InChIInChI=1S/C12H16FNO4.ClH/c1-3-18-12(16)10(13)11(14)8-6-7(17-2)4-5-9(8)15;/h4-6,10-11,15H,3,14H2,1-2H3;1H/t10?,11-;/m1./s1
InChIKeyJDFPNSXZVRJWBP-PSDUUTOMSA-N
MW293.72 g/mol
LogP1.72
Rot. Bonds5

About ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride

ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride (PubChem CID 171240573) has the molecular formula C12H17ClFNO4 and a molecular weight of 293.72 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
PubChem CID171240573
Molecular FormulaC12H17ClFNO4
Molecular Weight293.72 g/mol
Exact Mass293.08
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1cc(OC)ccc1O.Cl
InChIInChI=1S/C12H16FNO4.ClH/c1-3-18-12(16)10(13)11(14)8-6-7(17-2)4-5-9(8)15;/h4-6,10-11,15H,3,14H2,1-2H3;1H/t10?,11-;/m1./s1
InChIKeyJDFPNSXZVRJWBP-PSDUUTOMSA-N
XLogP1.72
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-[2-hydroxy-5-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243090
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248016
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride
CID 171244245
ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
CID 171246365
ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate
CID 171250977
ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242404
ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171249131
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
2-[(1R)-1-amino-2,2-difluoroethyl]-4-methoxyphenol
CID 130612678
2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol
CID 171267548
2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride
CID 171312960
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methoxyphenol;hydrochloride
CID 171267529

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride (CID 171240573) is ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride is CCOC(=O)C(F)[C@H](N)c1cc(OC)ccc1O.Cl.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride?
The InChIKey is JDFPNSXZVRJWBP-PSDUUTOMSA-N. The full InChI is InChI=1S/C12H16FNO4.ClH/c1-3-18-12(16)10(13)11(14)8-6-7(17-2)4-5-9(8)15;/h4-6,10-11,15H,3,14H2,1-2H3;1H/t10?,11-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride has a molecular weight of 293.72 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171240573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).