ethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C13H14F3NO3 — CID 14778333

IUPACethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-2-20-11(18)10(17-12(19)13(14,15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,17,19)/t10-/m0/s1
InChIKeyRJMVYRVTHJPZHM-JTQLQIEISA-N
MW289.25 g/mol
LogP1.84
Rot. Bonds5

About ethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

ethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 14778333) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is ethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID14778333
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Nameethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-2-20-11(18)10(17-12(19)13(14,15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,17,19)/t10-/m0/s1
InChIKeyRJMVYRVTHJPZHM-JTQLQIEISA-N
XLogP1.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of ethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 14778333) is ethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is RJMVYRVTHJPZHM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-2-20-11(18)10(17-12(19)13(14,15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,17,19)/t10-/m0/s1.
What are the key properties of ethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
ethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 289.25 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 14778333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).