ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride

C11H14BrClFNO2 — CID 171245544

IUPACethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccccc1Br.Cl
InChIInChI=1S/C11H13BrFNO2.ClH/c1-2-16-11(15)9(13)10(14)7-5-3-4-6-8(7)12;/h3-6,9-10H,2,14H2,1H3;1H/t9?,10-;/m0./s1
InChIKeyJYYWDRXIZBDUJJ-FTCYEJDNSA-N
MW326.59 g/mol
LogP2.77
Rot. Bonds4

About ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride

ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride (PubChem CID 171245544) has the molecular formula C11H14BrClFNO2 and a molecular weight of 326.59 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
PubChem CID171245544
Molecular FormulaC11H14BrClFNO2
Molecular Weight326.59 g/mol
Exact Mass324.99
IUPAC Nameethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccccc1Br.Cl
InChIInChI=1S/C11H13BrFNO2.ClH/c1-2-16-11(15)9(13)10(14)7-5-3-4-6-8(7)12;/h3-6,9-10H,2,14H2,1H3;1H/t9?,10-;/m0./s1
InChIKeyJYYWDRXIZBDUJJ-FTCYEJDNSA-N
XLogP2.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.59
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247648
ethyl (3R)-3-amino-3-(2-bromo-4-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171240944
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248016
ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride
CID 171247236
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate
CID 171247647
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069
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
ethyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171239121
ethyl (3S)-3-amino-3-(3,6-dibromo-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256673
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171249008

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride (CID 171245544) is ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1ccccc1Br.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride?
The InChIKey is JYYWDRXIZBDUJJ-FTCYEJDNSA-N. The full InChI is InChI=1S/C11H13BrFNO2.ClH/c1-2-16-11(15)9(13)10(14)7-5-3-4-6-8(7)12;/h3-6,9-10H,2,14H2,1H3;1H/t9?,10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride?
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride has a molecular weight of 326.59 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 171245544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).