ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate

C13H18FNO3 — CID 171250977

IUPACethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(OC)cc1C
InChIInChI=1S/C13H18FNO3/c1-4-18-13(16)11(14)12(15)10-6-5-9(17-3)7-8(10)2/h5-7,11-12H,4,15H2,1-3H3/t11?,12-/m0/s1
InChIKeyXPRNRBJCPCIMAC-KIYNQFGBSA-N
MW255.29 g/mol
LogP1.90
Rot. Bonds5

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

ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate (PubChem CID 171250977) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate
PubChem CID171250977
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(OC)cc1C
InChIInChI=1S/C13H18FNO3/c1-4-18-13(16)11(14)12(15)10-6-5-9(17-3)7-8(10)2/h5-7,11-12H,4,15H2,1-3H3/t11?,12-/m0/s1
InChIKeyXPRNRBJCPCIMAC-KIYNQFGBSA-N
XLogP1.90
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride
CID 171244245
ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
CID 171246365
ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171249131
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171240573
ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242404
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248016
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
(1R,2S)-1-amino-1-(4-methoxy-2-methylphenyl)butan-2-ol
CID 171265166
1-(4-methoxy-2-methylphenyl)-2-methylpentan-1-amine
CID 43210161
4-amino-3-(4-methoxy-2-methylphenyl)butanoic acid
CID 82617488
1-(4-methoxy-2-methylphenyl)butan-1-amine
CID 43198786
ethyl 5-amino-5-(4-methoxy-2-methylphenyl)pentanoate
CID 82367122

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate (CID 171250977) is ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate is CCOC(=O)C(F)[C@@H](N)c1ccc(OC)cc1C.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate?
The InChIKey is XPRNRBJCPCIMAC-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-4-18-13(16)11(14)12(15)10-6-5-9(17-3)7-8(10)2/h5-7,11-12H,4,15H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate?
ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate has a molecular weight of 255.29 g/mol, XLogP of 1.90, 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-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate is sourced from PubChem (CID 171250977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).