methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride

C11H15ClFNO2 — CID 146160453

IUPACmethyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(C)cc1F.Cl
InChIInChI=1S/C11H14FNO2.ClH/c1-7-3-4-8(9(12)5-7)6-10(13)11(14)15-2;/h3-5,10H,6,13H2,1-2H3;1H/t10-;/m0./s1
InChIKeyYBLZZFBEIRJLNP-PPHPATTJSA-N
MW247.70 g/mol
LogP1.60
Rot. Bonds3

About methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride

methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride (PubChem CID 146160453) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
PubChem CID146160453
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Namemethyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(C)cc1F.Cl
InChIInChI=1S/C11H14FNO2.ClH/c1-7-3-4-8(9(12)5-7)6-10(13)11(14)15-2;/h3-5,10H,6,13H2,1-2H3;1H/t10-;/m0./s1
InChIKeyYBLZZFBEIRJLNP-PPHPATTJSA-N
XLogP1.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid
CID 22669267
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
CID 171238453
methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate
CID 171238466
methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884169
dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate
CID 102880094

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride (CID 146160453) is methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccc(C)cc1F.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride?
The InChIKey is YBLZZFBEIRJLNP-PPHPATTJSA-N. The full InChI is InChI=1S/C11H14FNO2.ClH/c1-7-3-4-8(9(12)5-7)6-10(13)11(14)15-2;/h3-5,10H,6,13H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride?
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride has a molecular weight of 247.70 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 146160453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).