ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate

C13H15F4NO3 — CID 171249131

IUPACethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C13H15F4NO3/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/t10?,11-/m0/s1
InChIKeyNOJCIDHWVSNPFS-DTIOYNMSSA-N
MW309.26 g/mol
LogP2.62
Rot. Bonds5

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

ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate (PubChem CID 171249131) has the molecular formula C13H15F4NO3 and a molecular weight of 309.26 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
PubChem CID171249131
Molecular FormulaC13H15F4NO3
Molecular Weight309.26 g/mol
Exact Mass309.10
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C13H15F4NO3/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/t10?,11-/m0/s1
InChIKeyNOJCIDHWVSNPFS-DTIOYNMSSA-N
XLogP2.62
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242404
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
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride
CID 171244245
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269180
ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
CID 171246365
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
(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171227707
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171242699
methyl (2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171227758

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate (CID 171249131) is ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(F)[C@@H](N)c1ccc(OC)cc1C(F)(F)F.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is NOJCIDHWVSNPFS-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H15F4NO3/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/t10?,11-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate?
ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 309.26 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171249131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).