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

C12H16FNO3 — CID 171224920

IUPACethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc(F)cc1OC
InChIInChI=1S/C12H16FNO3/c1-3-17-12(15)7-10(14)9-5-4-8(13)6-11(9)16-2/h4-6,10H,3,7,14H2,1-2H3/t10-/m0/s1
InChIKeyGWMYUIGZWKNHAY-JTQLQIEISA-N
MW241.26 g/mol
LogP1.79
Rot. Bonds5

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

ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate (PubChem CID 171224920) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
PubChem CID171224920
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Nameethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc(F)cc1OC
InChIInChI=1S/C12H16FNO3/c1-3-17-12(15)7-10(14)9-5-4-8(13)6-11(9)16-2/h4-6,10H,3,7,14H2,1-2H3/t10-/m0/s1
InChIKeyGWMYUIGZWKNHAY-JTQLQIEISA-N
XLogP1.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171243535
ethyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171201109
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride
CID 171204821
(1S)-1-(4-fluoro-2-methoxyphenyl)propan-1-amine
CID 55253804
ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
CID 171225305
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
(2R)-2-amino-2-(4-fluoro-2-methoxyphenyl)ethanol;hydrochloride
CID 171224919
(1R)-1-(4-fluoro-2-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171224876
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate (CID 171224920) is ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate is CCOC(=O)C[C@H](N)c1ccc(F)cc1OC.
What is the InChIKey of ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate?
The InChIKey is GWMYUIGZWKNHAY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16FNO3/c1-3-17-12(15)7-10(14)9-5-4-8(13)6-11(9)16-2/h4-6,10H,3,7,14H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate?
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate has a molecular weight of 241.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate is sourced from PubChem (CID 171224920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).