ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride

C18H21ClFNO3 — CID 171250179

IUPACethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C18H20FNO3.ClH/c1-2-22-18(21)16(19)17(20)14-8-10-15(11-9-14)23-12-13-6-4-3-5-7-13;/h3-11,16-17H,2,12,20H2,1H3;1H/t16?,17-;/m0./s1
InChIKeyUXIJVRVVFWFVRI-KRNWZFANSA-N
MW353.82 g/mol
LogP3.59
Rot. Bonds7

About ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride (PubChem CID 171250179) has the molecular formula C18H21ClFNO3 and a molecular weight of 353.82 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
PubChem CID171250179
Molecular FormulaC18H21ClFNO3
Molecular Weight353.82 g/mol
Exact Mass353.12
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C18H20FNO3.ClH/c1-2-22-18(21)16(19)17(20)14-8-10-15(11-9-14)23-12-13-6-4-3-5-7-13;/h3-11,16-17H,2,12,20H2,1H3;1H/t16?,17-;/m0./s1
InChIKeyUXIJVRVVFWFVRI-KRNWZFANSA-N
XLogP3.59
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.82
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171251177
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
CID 171249187
ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride
CID 171241697
ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171242242
ethyl (3S)-3-amino-2-fluoro-3-(4-trimethylsilyloxyphenyl)propanoate;hydrochloride
CID 171248851
ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate
CID 67374003
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 69110170
2-amino-N-(4-phenylmethoxyphenyl)pentanamide;hydrochloride
CID 119261538
1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride (CID 171250179) is ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride is CCOC(=O)C(F)[C@@H](N)c1ccc(OCc2ccccc2)cc1.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
The InChIKey is UXIJVRVVFWFVRI-KRNWZFANSA-N. The full InChI is InChI=1S/C18H20FNO3.ClH/c1-2-22-18(21)16(19)17(20)14-8-10-15(11-9-14)23-12-13-6-4-3-5-7-13;/h3-11,16-17H,2,12,20H2,1H3;1H/t16?,17-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride has a molecular weight of 353.82 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171250179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).