ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate

C12H14F3NO4 — CID 107104801

IUPACethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)C(N)C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4/c1-2-19-11(18)9(16)10(17)7-4-3-5-8(6-7)20-12(13,14)15/h3-6,9-10,17H,2,16H2,1H3
InChIKeyHMUXZRSQRFVQQV-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.51
Rot. Bonds5

About ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate

ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate (PubChem CID 107104801) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
PubChem CID107104801
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Nameethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)C(N)C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4/c1-2-19-11(18)9(16)10(17)7-4-3-5-8(6-7)20-12(13,14)15/h3-6,9-10,17H,2,16H2,1H3
InChIKeyHMUXZRSQRFVQQV-UHFFFAOYSA-N
XLogP1.51
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
CID 87554932
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 107105204
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161781
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 66206752

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate (CID 107104801) is ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate is CCOC(=O)C(N)C(O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is HMUXZRSQRFVQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4/c1-2-19-11(18)9(16)10(17)7-4-3-5-8(6-7)20-12(13,14)15/h3-6,9-10,17H,2,16H2,1H3.
What are the key properties of ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate?
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 293.24 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 107104801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).