ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride

C12H14ClF4NO3 — CID 171243069

IUPACethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccccc1OC(F)(F)F.Cl
InChIInChI=1S/C12H13F4NO3.ClH/c1-2-19-11(18)9(13)10(17)7-5-3-4-6-8(7)20-12(14,15)16;/h3-6,9-10H,2,17H2,1H3;1H/t9?,10-;/m1./s1
InChIKeyBJBASTCREUUREO-FJYJDOHQSA-N
MW331.69 g/mol
LogP2.91
Rot. Bonds5

About ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride

ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride (PubChem CID 171243069) has the molecular formula C12H14ClF4NO3 and a molecular weight of 331.69 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
PubChem CID171243069
Molecular FormulaC12H14ClF4NO3
Molecular Weight331.69 g/mol
Exact Mass331.06
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccccc1OC(F)(F)F.Cl
InChIInChI=1S/C12H13F4NO3.ClH/c1-2-19-11(18)9(13)10(17)7-5-3-4-6-8(7)20-12(14,15)16;/h3-6,9-10H,2,17H2,1H3;1H/t9?,10-;/m1./s1
InChIKeyBJBASTCREUUREO-FJYJDOHQSA-N
XLogP2.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate
CID 79366819
ethyl 2-[2-(trifluoromethoxy)phenyl]pentanoate
CID 83043039
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171249008
ethyl (3R)-3-amino-2-fluoro-3-[2-hydroxy-5-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243090
ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171242242
ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride
CID 171247236
methyl (3R)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171249783
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721
methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243050
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride (CID 171243069) is ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride is CCOC(=O)C(F)[C@H](N)c1ccccc1OC(F)(F)F.Cl.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The InChIKey is BJBASTCREUUREO-FJYJDOHQSA-N. The full InChI is InChI=1S/C12H13F4NO3.ClH/c1-2-19-11(18)9(13)10(17)7-5-3-4-6-8(7)20-12(14,15)16;/h3-6,9-10H,2,17H2,1H3;1H/t9?,10-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride has a molecular weight of 331.69 g/mol, XLogP of 2.91, 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-(trifluoromethoxy)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171243069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).