ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride

C13H16ClF4NO3 — CID 171242404

IUPACethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccc(OC)cc1C(F)(F)F.Cl
InChIInChI=1S/C13H15F4NO3.ClH/c1-3-21-12(19)10(14)11(18)8-5-4-7(20-2)6-9(8)13(15,16)17;/h4-6,10-11H,3,18H2,1-2H3;1H/t10?,11-;/m1./s1
InChIKeyBTXPDGFOPBJQTB-PSDUUTOMSA-N
MW345.72 g/mol
LogP3.04
Rot. Bonds5

About ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride

ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride (PubChem CID 171242404) has the molecular formula C13H16ClF4NO3 and a molecular weight of 345.72 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
PubChem CID171242404
Molecular FormulaC13H16ClF4NO3
Molecular Weight345.72 g/mol
Exact Mass345.08
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccc(OC)cc1C(F)(F)F.Cl
InChIInChI=1S/C13H15F4NO3.ClH/c1-3-21-12(19)10(14)11(18)8-5-4-7(20-2)6-9(8)13(15,16)17;/h4-6,10-11H,3,18H2,1-2H3;1H/t10?,11-;/m1./s1
InChIKeyBTXPDGFOPBJQTB-PSDUUTOMSA-N
XLogP3.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.72
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171249131
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride
CID 171244245
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate
CID 171250977
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269180
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171240573
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248016
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171269178
ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
CID 171246365
(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171227707
(2R,3R)-3-amino-1,1,1-trifluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171263503
methyl (2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171227758

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride (CID 171242404) is ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride is CCOC(=O)C(F)[C@H](N)c1ccc(OC)cc1C(F)(F)F.Cl.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride?
The InChIKey is BTXPDGFOPBJQTB-PSDUUTOMSA-N. The full InChI is InChI=1S/C13H15F4NO3.ClH/c1-3-21-12(19)10(14)11(18)8-5-4-7(20-2)6-9(8)13(15,16)17;/h4-6,10-11H,3,18H2,1-2H3;1H/t10?,11-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride?
ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride has a molecular weight of 345.72 g/mol, XLogP of 3.04, 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-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171242404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).