methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride

C12H16BrClFNO2 — CID 171239335

IUPACmethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(Br)cc1F.Cl
InChIInChI=1S/C12H15BrFNO2.ClH/c1-12(2,11(16)17-3)10(15)8-5-4-7(13)6-9(8)14;/h4-6,10H,15H2,1-3H3;1H/t10-;/m1./s1
InChIKeyQOQOEECMXVFXQS-HNCPQSOCSA-N
MW340.62 g/mol
LogP3.21
Rot. Bonds3

About methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride

methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171239335) has the molecular formula C12H16BrClFNO2 and a molecular weight of 340.62 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171239335
Molecular FormulaC12H16BrClFNO2
Molecular Weight340.62 g/mol
Exact Mass339.00
IUPAC Namemethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(Br)cc1F.Cl
InChIInChI=1S/C12H15BrFNO2.ClH/c1-12(2,11(16)17-3)10(15)8-5-4-7(13)6-9(8)14;/h4-6,10H,15H2,1-3H3;1H/t10-;/m1./s1
InChIKeyQOQOEECMXVFXQS-HNCPQSOCSA-N
XLogP3.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.62
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499
methyl (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171239785
methyl (3S)-3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239168
methyl (3R)-3-amino-3-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanoate
CID 171247015
methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171240640
methyl (3S)-3-amino-3-(5-bromo-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171245747
methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241793
methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251028
methyl (3R)-3-amino-3-(2-bromo-5-fluorophenyl)-2,2-dimethylpropanoate
CID 171247255
methyl (3R)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171247724
methyl (3S)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171241005
methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256253

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171239335) is methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@H](N)c1ccc(Br)cc1F.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is QOQOEECMXVFXQS-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H15BrFNO2.ClH/c1-12(2,11(16)17-3)10(15)8-5-4-7(13)6-9(8)14;/h4-6,10H,15H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 340.62 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171239335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).