methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride

C14H21ClFNO4 — CID 171251028

IUPACmethyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(OC)c(OC)cc1F.Cl
InChIInChI=1S/C14H20FNO4.ClH/c1-14(2,13(17)20-5)12(16)8-6-10(18-3)11(19-4)7-9(8)15;/h6-7,12H,16H2,1-5H3;1H/t12-;/m0./s1
InChIKeyKGDLLGWJGXUOKW-YDALLXLXSA-N
MW321.78 g/mol
LogP2.46
Rot. Bonds5

About methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride

methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171251028) has the molecular formula C14H21ClFNO4 and a molecular weight of 321.78 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171251028
Molecular FormulaC14H21ClFNO4
Molecular Weight321.78 g/mol
Exact Mass321.11
IUPAC Namemethyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(OC)c(OC)cc1F.Cl
InChIInChI=1S/C14H20FNO4.ClH/c1-14(2,13(17)20-5)12(16)8-6-10(18-3)11(19-4)7-9(8)15;/h6-7,12H,16H2,1-5H3;1H/t12-;/m0./s1
InChIKeyKGDLLGWJGXUOKW-YDALLXLXSA-N
XLogP2.46
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,5-trimethoxyphenyl)propanoate
CID 171246080
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 171245821
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 (3S)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171241005
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 (3R)-3-amino-3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoate
CID 171247724
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239335
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 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 59335976

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171251028) is methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@@H](N)c1cc(OC)c(OC)cc1F.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is KGDLLGWJGXUOKW-YDALLXLXSA-N. The full InChI is InChI=1S/C14H20FNO4.ClH/c1-14(2,13(17)20-5)12(16)8-6-10(18-3)11(19-4)7-9(8)15;/h6-7,12H,16H2,1-5H3;1H/t12-;/m0./s1.
What are the key properties of methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 321.78 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171251028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).