ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate

C15H20F3NO3 — CID 90023853

IUPACethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(N)c1cc(CC(C)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3NO3/c1-3-22-14(21)8-13(19)11-5-10(4-9(2)20)6-12(7-11)15(16,17)18/h5-7,9,13,20H,3-4,8,19H2,1-2H3
InChIKeyVNTYAXWUMIMRJQ-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.58
Rot. Bonds6

About ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate

ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 90023853) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate
PubChem CID90023853
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Nameethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(N)c1cc(CC(C)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H20F3NO3/c1-3-22-14(21)8-13(19)11-5-10(4-9(2)20)6-12(7-11)15(16,17)18/h5-7,9,13,20H,3-4,8,19H2,1-2H3
InChIKeyVNTYAXWUMIMRJQ-UHFFFAOYSA-N
XLogP2.58
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate
CID 118242138
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
(1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine
CID 143923962
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate (CID 90023853) is ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CC(N)c1cc(CC(C)O)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is VNTYAXWUMIMRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-3-22-14(21)8-13(19)11-5-10(4-9(2)20)6-12(7-11)15(16,17)18/h5-7,9,13,20H,3-4,8,19H2,1-2H3.
What are the key properties of ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate?
ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 319.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 90023853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).