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

C12H12F3NO3 — CID 7015717

IUPACmethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-19-10(17)9(16-11(18)12(13,14)15)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyZYMGRJXIRUWDLX-VIFPVBQESA-N
MW275.23 g/mol
LogP1.45
Rot. Bonds4

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

methyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 7015717) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID7015717
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Namemethyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-19-10(17)9(16-11(18)12(13,14)15)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyZYMGRJXIRUWDLX-VIFPVBQESA-N
XLogP1.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 7015717) is methyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is ZYMGRJXIRUWDLX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-19-10(17)9(16-11(18)12(13,14)15)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,18)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 275.23 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 7015717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).