ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride

C13H17ClF3NO3 — CID 68613329

IUPACethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)COCc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H16F3NO3.ClH/c1-2-20-12(18)11(17)8-19-7-9-4-3-5-10(6-9)13(14,15)16;/h3-6,11H,2,7-8,17H2,1H3;1H/t11-;/m0./s1
InChIKeyCGQMZGDRJZCDSK-MERQFXBCSA-N
MW327.73 g/mol
LogP2.53
Rot. Bonds6

About ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride

ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride (PubChem CID 68613329) has the molecular formula C13H17ClF3NO3 and a molecular weight of 327.73 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride
PubChem CID68613329
Molecular FormulaC13H17ClF3NO3
Molecular Weight327.73 g/mol
Exact Mass327.08
IUPAC Nameethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)COCc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H16F3NO3.ClH/c1-2-20-12(18)11(17)8-19-7-9-4-3-5-10(6-9)13(14,15)16;/h3-6,11H,2,7-8,17H2,1H3;1H/t11-;/m0./s1
InChIKeyCGQMZGDRJZCDSK-MERQFXBCSA-N
XLogP2.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
[3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 23276632
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
[(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl] carbamate;hydrochloride
CID 86694778
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate
CID 57304810
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438
ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
CID 164553053
ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate
CID 123777006

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride (CID 68613329) is ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride is CCOC(=O)[C@@H](N)COCc1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride?
The InChIKey is CGQMZGDRJZCDSK-MERQFXBCSA-N. The full InChI is InChI=1S/C13H16F3NO3.ClH/c1-2-20-12(18)11(17)8-19-7-9-4-3-5-10(6-9)13(14,15)16;/h3-6,11H,2,7-8,17H2,1H3;1H/t11-;/m0./s1.
What are the key properties of ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride?
ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride has a molecular weight of 327.73 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]propanoate;hydrochloride is sourced from PubChem (CID 68613329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).