ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride

C21H27ClFNO2 — CID 156728439

IUPACethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(-c2c(C)cc(C)cc2C)cc(C)c1F.Cl
InChIInChI=1S/C21H26FNO2.ClH/c1-6-25-19(24)11-18(23)17-10-16(9-15(5)21(17)22)20-13(3)7-12(2)8-14(20)4;/h7-10,18H,6,11,23H2,1-5H3;1H/t18-;/m0./s1
InChIKeyGNZPROFQYWKURS-FERBBOLQSA-N
MW379.90 g/mol
LogP5.10
Rot. Bonds5

About ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride

ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride (PubChem CID 156728439) has the molecular formula C21H27ClFNO2 and a molecular weight of 379.90 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride
PubChem CID156728439
Molecular FormulaC21H27ClFNO2
Molecular Weight379.90 g/mol
Exact Mass379.17
IUPAC Nameethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(-c2c(C)cc(C)cc2C)cc(C)c1F.Cl
InChIInChI=1S/C21H26FNO2.ClH/c1-6-25-19(24)11-18(23)17-10-16(9-15(5)21(17)22)20-13(3)7-12(2)8-14(20)4;/h7-10,18H,6,11,23H2,1-5H3;1H/t18-;/m0./s1
InChIKeyGNZPROFQYWKURS-FERBBOLQSA-N
XLogP5.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.90
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate
CID 171825641
ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride
CID 168984502
ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate
CID 161436729
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate
CID 158327791
ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate
CID 157265274
ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate
CID 176788939
ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate
CID 175002644
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171209934
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735
ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171205437
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride (CID 156728439) is ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1cc(-c2c(C)cc(C)cc2C)cc(C)c1F.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride?
The InChIKey is GNZPROFQYWKURS-FERBBOLQSA-N. The full InChI is InChI=1S/C21H26FNO2.ClH/c1-6-25-19(24)11-18(23)17-10-16(9-15(5)21(17)22)20-13(3)7-12(2)8-14(20)4;/h7-10,18H,6,11,23H2,1-5H3;1H/t18-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride?
ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride has a molecular weight of 379.90 g/mol, XLogP of 5.10, 5 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-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 156728439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).