ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride

C19H22ClF2NO2 — CID 168984502

IUPACethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(-c2c(C)cccc2C)cc(F)c1F.Cl
InChIInChI=1S/C19H21F2NO2.ClH/c1-4-24-17(23)10-16(22)14-8-13(9-15(20)19(14)21)18-11(2)6-5-7-12(18)3;/h5-9,16H,4,10,22H2,1-3H3;1H/t16-;/m0./s1
InChIKeyMVQRZPOMFPBZEQ-NTISSMGPSA-N
MW369.84 g/mol
LogP4.62
Rot. Bonds5

About ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride

ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride (PubChem CID 168984502) has the molecular formula C19H22ClF2NO2 and a molecular weight of 369.84 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride
PubChem CID168984502
Molecular FormulaC19H22ClF2NO2
Molecular Weight369.84 g/mol
Exact Mass369.13
IUPAC Nameethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(-c2c(C)cccc2C)cc(F)c1F.Cl
InChIInChI=1S/C19H21F2NO2.ClH/c1-4-24-17(23)10-16(22)14-8-13(9-15(20)19(14)21)18-11(2)6-5-7-12(18)3;/h5-9,16H,4,10,22H2,1-3H3;1H/t16-;/m0./s1
InChIKeyMVQRZPOMFPBZEQ-NTISSMGPSA-N
XLogP4.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.84
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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 (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride
CID 156728439
ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate
CID 171825641
CID 167131088
CID 167131088
ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate
CID 175002644
ethyl 3-amino-3-[2-fluoro-5-(3-fluoro-2-methylphenyl)-3,4-dimethylphenyl]propanoate
CID 175326987
ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate
CID 140935831
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171209934
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride (CID 168984502) is ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1cc(-c2c(C)cccc2C)cc(F)c1F.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride?
The InChIKey is MVQRZPOMFPBZEQ-NTISSMGPSA-N. The full InChI is InChI=1S/C19H21F2NO2.ClH/c1-4-24-17(23)10-16(22)14-8-13(9-15(20)19(14)21)18-11(2)6-5-7-12(18)3;/h5-9,16H,4,10,22H2,1-3H3;1H/t16-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride?
ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride has a molecular weight of 369.84 g/mol, XLogP of 4.62, 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-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride is sourced from PubChem (CID 168984502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).