tert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate

C11H16F3NO3 — CID 2342011

IUPACtert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate
SMILESC[C@H](N/C=C/C(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16F3NO3/c1-7(9(17)18-10(2,3)4)15-6-5-8(16)11(12,13)14/h5-7,15H,1-4H3/b6-5+/t7-/m0/s1
InChIKeyIRXQNHKEBVEYSB-XPPMVYLVSA-N
MW267.25 g/mol
LogP1.95
Rot. Bonds4

About tert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate

tert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate (PubChem CID 2342011) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate
PubChem CID2342011
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Nametert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate
SMILESC[C@H](N/C=C/C(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16F3NO3/c1-7(9(17)18-10(2,3)4)15-6-5-8(16)11(12,13)14/h5-7,15H,1-4H3/b6-5+/t7-/m0/s1
InChIKeyIRXQNHKEBVEYSB-XPPMVYLVSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate (CID 2342011) is tert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate is C[C@H](N/C=C/C(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate?
The InChIKey is IRXQNHKEBVEYSB-XPPMVYLVSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-7(9(17)18-10(2,3)4)15-6-5-8(16)11(12,13)14/h5-7,15H,1-4H3/b6-5+/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate?
tert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate has a molecular weight of 267.25 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate is sourced from PubChem (CID 2342011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).