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

C11H16F3NO3 — CID 4086374

IUPACtert-butyl 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanoate
SMILESCC(NC=CC(=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
InChIKeyIRXQNHKEBVEYSB-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.95
Rot. Bonds4

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

tert-butyl 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanoate (PubChem CID 4086374) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is tert-butyl 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanoate
PubChem CID4086374
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Nametert-butyl 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanoate
SMILESCC(NC=CC(=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
InChIKeyIRXQNHKEBVEYSB-UHFFFAOYSA-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 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanoate?
The IUPAC name of tert-butyl 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanoate (CID 4086374) is tert-butyl 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanoate.
What is the SMILES notation for tert-butyl 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanoate?
The canonical SMILES for tert-butyl 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanoate is CC(NC=CC(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanoate?
The InChIKey is IRXQNHKEBVEYSB-UHFFFAOYSA-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.
What are the key properties of tert-butyl 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanoate?
tert-butyl 2-[(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 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanoate is sourced from PubChem (CID 4086374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).