ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate

C13H16F3NO3 — CID 101384304

IUPACethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NCC(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-2-20-12(19)11(17-8-13(14,15)16)7-9-3-5-10(18)6-4-9/h3-6,11,17-18H,2,7-8H2,1H3/t11-/m0/s1
InChIKeyNIAUNEGZMHTVPE-NSHDSACASA-N
MW291.27 g/mol
LogP2.02
Rot. Bonds6

About ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate

ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 101384304) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
PubChem CID101384304
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Nameethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NCC(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-2-20-12(19)11(17-8-13(14,15)16)7-9-3-5-10(18)6-4-9/h3-6,11,17-18H,2,7-8H2,1H3/t11-/m0/s1
InChIKeyNIAUNEGZMHTVPE-NSHDSACASA-N
XLogP2.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 118356487
ethyl (2S)-2-[[2-(4-hydroxyphenoxy)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 70496078
4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride
CID 174370593
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 66843057
bis(prop-2-enyl) 2-[[(2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanedioate
CID 10299012
ethyl 3-(4-hydroxyphenyl)-2-(1-phenylethylamino)propanoate
CID 18692564
ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7073375

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate (CID 101384304) is ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate is CCOC(=O)[C@H](Cc1ccc(O)cc1)NCC(F)(F)F.
What is the InChIKey of ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is NIAUNEGZMHTVPE-NSHDSACASA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-2-20-12(19)11(17-8-13(14,15)16)7-9-3-5-10(18)6-4-9/h3-6,11,17-18H,2,7-8H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate?
ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 291.27 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 101384304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).