ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride

C12H16BrClFNO3 — CID 171248322

IUPACethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(OC)c(Br)c1.Cl
InChIInChI=1S/C12H15BrFNO3.ClH/c1-3-18-12(16)10(14)11(15)7-4-5-9(17-2)8(13)6-7;/h4-6,10-11H,3,15H2,1-2H3;1H/t10?,11-;/m0./s1
InChIKeyHZDKXGXTEFQBDL-GQNCZFCYSA-N
MW356.62 g/mol
LogP2.78
Rot. Bonds5

About ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride (PubChem CID 171248322) has the molecular formula C12H16BrClFNO3 and a molecular weight of 356.62 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride
PubChem CID171248322
Molecular FormulaC12H16BrClFNO3
Molecular Weight356.62 g/mol
Exact Mass355.00
IUPAC Nameethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(OC)c(Br)c1.Cl
InChIInChI=1S/C12H15BrFNO3.ClH/c1-3-18-12(16)10(14)11(15)7-4-5-9(17-2)8(13)6-7;/h4-6,10-11H,3,15H2,1-2H3;1H/t10?,11-;/m0./s1
InChIKeyHZDKXGXTEFQBDL-GQNCZFCYSA-N
XLogP2.78
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.62
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366831
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247823
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
ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate
CID 171250049
ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
CID 171243336
ethyl (3R)-3-amino-3-(4-bromo-3-fluorophenyl)-2-fluoropropanoate
CID 171240248
ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride
CID 171251861
ethyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171239121
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride (CID 171248322) is ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1ccc(OC)c(Br)c1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride?
The InChIKey is HZDKXGXTEFQBDL-GQNCZFCYSA-N. The full InChI is InChI=1S/C12H15BrFNO3.ClH/c1-3-18-12(16)10(14)11(15)7-4-5-9(17-2)8(13)6-7;/h4-6,10-11H,3,15H2,1-2H3;1H/t10?,11-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride has a molecular weight of 356.62 g/mol, XLogP of 2.78, 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-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171248322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).