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

C12H16ClF2NO3 — CID 171243248

IUPACethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1c(F)cccc1OC.Cl
InChIInChI=1S/C12H15F2NO3.ClH/c1-3-18-12(16)10(14)11(15)9-7(13)5-4-6-8(9)17-2;/h4-6,10-11H,3,15H2,1-2H3;1H/t10?,11-;/m1./s1
InChIKeyMCIOXMIEAKVPLM-PSDUUTOMSA-N
MW295.71 g/mol
LogP2.16
Rot. Bonds5

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

ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride (PubChem CID 171243248) has the molecular formula C12H16ClF2NO3 and a molecular weight of 295.71 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride
PubChem CID171243248
Molecular FormulaC12H16ClF2NO3
Molecular Weight295.71 g/mol
Exact Mass295.08
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1c(F)cccc1OC.Cl
InChIInChI=1S/C12H15F2NO3.ClH/c1-3-18-12(16)10(14)11(15)9-7(13)5-4-6-8(9)17-2;/h4-6,10-11H,3,15H2,1-2H3;1H/t10?,11-;/m1./s1
InChIKeyMCIOXMIEAKVPLM-PSDUUTOMSA-N
XLogP2.16
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.71
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-hydroxy-6-methoxyphenyl)propanoate
CID 171245066
ethyl 2-amino-2-(2,6-dimethoxyphenyl)acetate;hydrochloride
CID 121002575
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248752
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721
(1S)-2-fluoro-1-(2-fluoro-6-methoxyphenyl)ethanamine;hydrochloride
CID 171210621
(1S)-1-(2-fluoro-6-methoxyphenyl)propane-1,3-diamine
CID 171230221
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247677
ethyl (3S)-3-amino-3-(2,3-difluorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247764
methyl (2S)-2-amino-2-(2-fluoro-6-methoxyphenyl)acetate;hydrochloride
CID 171210665
methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
(1S)-1-(2-fluoro-6-methoxyphenyl)pentan-1-amine
CID 171230231

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride (CID 171243248) is ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride is CCOC(=O)C(F)[C@H](N)c1c(F)cccc1OC.Cl.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride?
The InChIKey is MCIOXMIEAKVPLM-PSDUUTOMSA-N. The full InChI is InChI=1S/C12H15F2NO3.ClH/c1-3-18-12(16)10(14)11(15)9-7(13)5-4-6-8(9)17-2;/h4-6,10-11H,3,15H2,1-2H3;1H/t10?,11-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride has a molecular weight of 295.71 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171243248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).