ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride

C11H13BrClF2NO2 — CID 171226304

IUPACethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1c(F)cc(Br)cc1F.Cl
InChIInChI=1S/C11H12BrF2NO2.ClH/c1-2-17-10(16)5-9(15)11-7(13)3-6(12)4-8(11)14;/h3-4,9H,2,5,15H2,1H3;1H/t9-;/m0./s1
InChIKeyGNEAGJRHTJXXJL-FVGYRXGTSA-N
MW344.58 g/mol
LogP3.10
Rot. Bonds4

About ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride (PubChem CID 171226304) has the molecular formula C11H13BrClF2NO2 and a molecular weight of 344.58 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
PubChem CID171226304
Molecular FormulaC11H13BrClF2NO2
Molecular Weight344.58 g/mol
Exact Mass342.98
IUPAC Nameethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1c(F)cc(Br)cc1F.Cl
InChIInChI=1S/C11H12BrF2NO2.ClH/c1-2-17-10(16)5-9(15)11-7(13)3-6(12)4-8(11)14;/h3-4,9H,2,5,15H2,1H3;1H/t9-;/m0./s1
InChIKeyGNEAGJRHTJXXJL-FVGYRXGTSA-N
XLogP3.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.58
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
CID 171248588
ethyl 3-amino-3-(5-bromo-3-fluoro-2-methylphenyl)propanoate
CID 176789119
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid
CID 117449260
ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate
CID 171205164
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171209934
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 171219035
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799
(2S)-2-amino-2-(4-bromo-2,6-difluorophenyl)ethanol;hydrochloride
CID 171206728
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride (CID 171226304) is ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1c(F)cc(Br)cc1F.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride?
The InChIKey is GNEAGJRHTJXXJL-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12BrF2NO2.ClH/c1-2-17-10(16)5-9(15)11-7(13)3-6(12)4-8(11)14;/h3-4,9H,2,5,15H2,1H3;1H/t9-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride has a molecular weight of 344.58 g/mol, XLogP of 3.10, 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-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171226304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).