ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate

C18H19ClFNO3 — CID 171825641

IUPACethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(-c2c(O)cccc2Cl)cc(C)c1F
InChIInChI=1S/C18H19ClFNO3/c1-3-24-16(23)9-14(21)12-8-11(7-10(2)18(12)20)17-13(19)5-4-6-15(17)22/h4-8,14,22H,3,9,21H2,1-2H3/t14-/m0/s1
InChIKeyIKUAVMXKXWGMIP-AWEZNQCLSA-N
MW351.81 g/mol
LogP4.11
Rot. Bonds5

About ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate

ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate (PubChem CID 171825641) has the molecular formula C18H19ClFNO3 and a molecular weight of 351.81 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate
PubChem CID171825641
Molecular FormulaC18H19ClFNO3
Molecular Weight351.81 g/mol
Exact Mass351.10
IUPAC Nameethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(-c2c(O)cccc2Cl)cc(C)c1F
InChIInChI=1S/C18H19ClFNO3/c1-3-24-16(23)9-14(21)12-8-11(7-10(2)18(12)20)17-13(19)5-4-6-15(17)22/h4-8,14,22H,3,9,21H2,1-2H3/t14-/m0/s1
InChIKeyIKUAVMXKXWGMIP-AWEZNQCLSA-N
XLogP4.11
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2,6-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
2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate
CID 171825652
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate
CID 176788939
ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate
CID 158327791
ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate
CID 175002644
ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate
CID 157265274
ethyl 3-amino-3-[2-fluoro-5-(3-fluoro-2-methylphenyl)-3,4-dimethylphenyl]propanoate
CID 175326987
chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate
CID 142920722

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate (CID 171825641) is ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate is CCOC(=O)C[C@H](N)c1cc(-c2c(O)cccc2Cl)cc(C)c1F.
What is the InChIKey of ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate?
The InChIKey is IKUAVMXKXWGMIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19ClFNO3/c1-3-24-16(23)9-14(21)12-8-11(7-10(2)18(12)20)17-13(19)5-4-6-15(17)22/h4-8,14,22H,3,9,21H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate?
ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate has a molecular weight of 351.81 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate is sourced from PubChem (CID 171825641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).