ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride

C11H14BrClFNO2 — CID 171220782

IUPACethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1ccc(F)cc1Br.Cl
InChIInChI=1S/C11H13BrFNO2.ClH/c1-2-16-11(15)6-10(14)8-4-3-7(13)5-9(8)12;/h3-5,10H,2,6,14H2,1H3;1H/t10-;/m0./s1
InChIKeyBCCGNNUBKLZROM-PPHPATTJSA-N
MW326.59 g/mol
LogP2.96
Rot. Bonds4

About ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride (PubChem CID 171220782) has the molecular formula C11H14BrClFNO2 and a molecular weight of 326.59 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
PubChem CID171220782
Molecular FormulaC11H14BrClFNO2
Molecular Weight326.59 g/mol
Exact Mass324.99
IUPAC Nameethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1ccc(F)cc1Br.Cl
InChIInChI=1S/C11H13BrFNO2.ClH/c1-2-16-11(15)6-10(14)8-4-3-7(13)5-9(8)12;/h3-5,10H,2,6,14H2,1H3;1H/t10-;/m0./s1
InChIKeyBCCGNNUBKLZROM-PPHPATTJSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate
CID 88937096
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine
CID 105004259
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246734
(2S)-2-amino-2-(2-bromo-4-fluorophenyl)ethanol;hydrochloride
CID 171201244
ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate
CID 114068380
ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056
ethyl (3R)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171215423
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171220747
(1R)-1-(2-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171201221

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride (CID 171220782) is ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1ccc(F)cc1Br.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride?
The InChIKey is BCCGNNUBKLZROM-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13BrFNO2.ClH/c1-2-16-11(15)6-10(14)8-4-3-7(13)5-9(8)12;/h3-5,10H,2,6,14H2,1H3;1H/t10-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride has a molecular weight of 326.59 g/mol, XLogP of 2.96, 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-bromo-4-fluorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171220782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).