ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate

C17H18FNO2 — CID 171249187

IUPACethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H18FNO2/c1-2-21-17(20)15(18)16(19)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15-16H,2,19H2,1H3/t15?,16-/m0/s1
InChIKeyHEROONGXQIXWSS-LYKKTTPLSA-N
MW287.33 g/mol
LogP3.25
Rot. Bonds5

About ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate

ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate (PubChem CID 171249187) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
PubChem CID171249187
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H18FNO2/c1-2-21-17(20)15(18)16(19)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15-16H,2,19H2,1H3/t15?,16-/m0/s1
InChIKeyHEROONGXQIXWSS-LYKKTTPLSA-N
XLogP3.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171250179
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride
CID 171241697
ethyl (3S)-3-amino-2-fluoro-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 171250617
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
ethyl (3R)-3-amino-3-[4-(diethylamino)phenyl]-2-fluoropropanoate;hydrochloride
CID 171242338
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl (2R,3S)-2-fluoro-3-phenylbutanoate
CID 102075314

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate (CID 171249187) is ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate is CCOC(=O)C(F)[C@@H](N)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate?
The InChIKey is HEROONGXQIXWSS-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-2-21-17(20)15(18)16(19)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15-16H,2,19H2,1H3/t15?,16-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate?
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate has a molecular weight of 287.33 g/mol, XLogP of 3.25, 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-2-fluoro-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 171249187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).