ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate

C14H20FNO4 — CID 171250049

IUPACethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(OC)c(OCC)c1
InChIInChI=1S/C14H20FNO4/c1-4-19-11-8-9(6-7-10(11)18-3)13(16)12(15)14(17)20-5-2/h6-8,12-13H,4-5,16H2,1-3H3/t12?,13-/m0/s1
InChIKeyWJJASLCBCTYLFV-ABLWVSNPSA-N
MW285.31 g/mol
LogP1.99
Rot. Bonds7

About ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate

ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate (PubChem CID 171250049) has the molecular formula C14H20FNO4 and a molecular weight of 285.31 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate
PubChem CID171250049
Molecular FormulaC14H20FNO4
Molecular Weight285.31 g/mol
Exact Mass285.14
IUPAC Nameethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(OC)c(OCC)c1
InChIInChI=1S/C14H20FNO4/c1-4-19-11-8-9(6-7-10(11)18-3)13(16)12(15)14(17)20-5-2/h6-8,12-13H,4-5,16H2,1-3H3/t12?,13-/m0/s1
InChIKeyWJJASLCBCTYLFV-ABLWVSNPSA-N
XLogP1.99
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
ethyl (3S)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171246008
ethyl (3R)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171239296
ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
CID 171243336
ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248322
ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride
CID 171251861
(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171210844
(2R)-2-amino-2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 124634766
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine
CID 66516767
ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
CID 171246365
ethyl (3R)-3-amino-2-fluoro-3-(5-fluoro-2-methoxyphenyl)propanoate
CID 171241430
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate
CID 171251378

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate (CID 171250049) is ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate is CCOC(=O)C(F)[C@@H](N)c1ccc(OC)c(OCC)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate?
The InChIKey is WJJASLCBCTYLFV-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H20FNO4/c1-4-19-11-8-9(6-7-10(11)18-3)13(16)12(15)14(17)20-5-2/h6-8,12-13H,4-5,16H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate?
ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate has a molecular weight of 285.31 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate is sourced from PubChem (CID 171250049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).