methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride

C13H16ClF4NO2 — CID 171249413

IUPACmethyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(F)ccc1C(F)(F)F.Cl
InChIInChI=1S/C13H15F4NO2.ClH/c1-12(2,11(19)20-3)10(18)8-6-7(14)4-5-9(8)13(15,16)17;/h4-6,10H,18H2,1-3H3;1H/t10-;/m0./s1
InChIKeyZHWREGOCAUJUPH-PPHPATTJSA-N
MW329.72 g/mol
LogP3.47
Rot. Bonds3

About methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride

methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171249413) has the molecular formula C13H16ClF4NO2 and a molecular weight of 329.72 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
PubChem CID171249413
Molecular FormulaC13H16ClF4NO2
Molecular Weight329.72 g/mol
Exact Mass329.08
IUPAC Namemethyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(F)ccc1C(F)(F)F.Cl
InChIInChI=1S/C13H15F4NO2.ClH/c1-12(2,11(19)20-3)10(18)8-6-7(14)4-5-9(8)13(15,16)17;/h4-6,10H,18H2,1-3H3;1H/t10-;/m0./s1
InChIKeyZHWREGOCAUJUPH-PPHPATTJSA-N
XLogP3.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.72
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171249317
methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171248136
methyl (3S)-3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239168
methyl (3R)-3-amino-3-(2-bromo-5-fluorophenyl)-2,2-dimethylpropanoate
CID 171247255
methyl (3R)-3-amino-3-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropanoate
CID 171241623
methyl (3R)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171249410
methyl (3S)-3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171242862
methyl (3S)-3-amino-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171259313
methyl (3S)-3-amino-3-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171258973
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258464
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171242722
methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171259029

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride (CID 171249413) is methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@@H](N)c1cc(F)ccc1C(F)(F)F.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is ZHWREGOCAUJUPH-PPHPATTJSA-N. The full InChI is InChI=1S/C13H15F4NO2.ClH/c1-12(2,11(19)20-3)10(18)8-6-7(14)4-5-9(8)13(15,16)17;/h4-6,10H,18H2,1-3H3;1H/t10-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride?
methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 329.72 g/mol, XLogP of 3.47, 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-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171249413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).