ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride

C13H19ClFNO3 — CID 171244245

IUPACethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccc(OC)cc1C.Cl
InChIInChI=1S/C13H18FNO3.ClH/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;1H/t11?,12-;/m1./s1
InChIKeyXASPOUZRPUCRQV-ALGPSANZSA-N
MW291.75 g/mol
LogP2.33
Rot. Bonds5

About ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride

ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride (PubChem CID 171244245) has the molecular formula C13H19ClFNO3 and a molecular weight of 291.75 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride
PubChem CID171244245
Molecular FormulaC13H19ClFNO3
Molecular Weight291.75 g/mol
Exact Mass291.10
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccc(OC)cc1C.Cl
InChIInChI=1S/C13H18FNO3.ClH/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;1H/t11?,12-;/m1./s1
InChIKeyXASPOUZRPUCRQV-ALGPSANZSA-N
XLogP2.33
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate
CID 171250977
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 (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-(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
methyl (2R)-2-amino-2-(4-methoxy-2-methylphenyl)acetate;hydrochloride
CID 171233443
(1R)-1-(4-methoxy-2-methylphenyl)propan-1-amine;hydrochloride
CID 168719792
(1S)-1-(4-methoxy-2-methylphenyl)propan-1-amine;hydrochloride
CID 171233415

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride (CID 171244245) is ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride is CCOC(=O)C(F)[C@H](N)c1ccc(OC)cc1C.Cl.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride?
The InChIKey is XASPOUZRPUCRQV-ALGPSANZSA-N. The full InChI is InChI=1S/C13H18FNO3.ClH/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;1H/t11?,12-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride has a molecular weight of 291.75 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171244245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).