ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate

C13H18FNO4 — CID 171246365

IUPACethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(OC)ccc1OC
InChIInChI=1S/C13H18FNO4/c1-4-19-13(16)11(14)12(15)9-7-8(17-2)5-6-10(9)18-3/h5-7,11-12H,4,15H2,1-3H3/t11?,12-/m0/s1
InChIKeyPLJSNHIJMIMHFG-KIYNQFGBSA-N
MW271.29 g/mol
LogP1.60
Rot. Bonds6

About ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate

ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate (PubChem CID 171246365) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
PubChem CID171246365
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Nameethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1cc(OC)ccc1OC
InChIInChI=1S/C13H18FNO4/c1-4-19-13(16)11(14)12(15)9-7-8(17-2)5-6-10(9)18-3/h5-7,11-12H,4,15H2,1-3H3/t11?,12-/m0/s1
InChIKeyPLJSNHIJMIMHFG-KIYNQFGBSA-N
XLogP1.60
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171240573
ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate
CID 171250977
ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride
CID 171251861
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248016
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride
CID 171244245
ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171249131
ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242404
ethyl 2-(2,5-dimethoxyphenyl)-2-(methylamino)acetate
CID 60786403
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate (CID 171246365) is ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate is CCOC(=O)C(F)[C@@H](N)c1cc(OC)ccc1OC.
What is the InChIKey of ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate?
The InChIKey is PLJSNHIJMIMHFG-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-4-19-13(16)11(14)12(15)9-7-8(17-2)5-6-10(9)18-3/h5-7,11-12H,4,15H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate?
ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate has a molecular weight of 271.29 g/mol, XLogP of 1.60, 6 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-(2,5-dimethoxyphenyl)-2-fluoropropanoate is sourced from PubChem (CID 171246365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).