ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate

C12H16FNO4 — CID 171245066

IUPACethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate
SMILESCCOC(=O)C(F)[C@H](N)c1c(O)cccc1OC
InChIInChI=1S/C12H16FNO4/c1-3-18-12(16)10(13)11(14)9-7(15)5-4-6-8(9)17-2/h4-6,10-11,15H,3,14H2,1-2H3/t10?,11-/m1/s1
InChIKeyZJPRCDSZTZKHMX-RRKGBCIJSA-N
MW257.26 g/mol
LogP1.30
Rot. Bonds5

About ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate

ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate (PubChem CID 171245066) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate
PubChem CID171245066
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate
SMILESCCOC(=O)C(F)[C@H](N)c1c(O)cccc1OC
InChIInChI=1S/C12H16FNO4/c1-3-18-12(16)10(13)11(14)9-7(15)5-4-6-8(9)17-2/h4-6,10-11,15H,3,14H2,1-2H3/t10?,11-/m1/s1
InChIKeyZJPRCDSZTZKHMX-RRKGBCIJSA-N
XLogP1.30
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.30
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-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride
CID 171243248
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171242047
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248752
ethyl 2-amino-2-(2,6-dimethoxyphenyl)acetate;hydrochloride
CID 121002575
ethyl (3S)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171246008
ethyl (3R)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171239296
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride
CID 171271799
ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate
CID 117398677
ethyl (3R)-3-amino-2-fluoro-3-(5-fluoro-2-methoxyphenyl)propanoate
CID 171241430
ethyl (3S)-3-amino-3-(6-cyano-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171258396

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate (CID 171245066) is ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate is CCOC(=O)C(F)[C@H](N)c1c(O)cccc1OC.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate?
The InChIKey is ZJPRCDSZTZKHMX-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-3-18-12(16)10(13)11(14)9-7(15)5-4-6-8(9)17-2/h4-6,10-11,15H,3,14H2,1-2H3/t10?,11-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate?
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate has a molecular weight of 257.26 g/mol, XLogP of 1.30, 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-6-methoxyphenyl)propanoate is sourced from PubChem (CID 171245066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).