2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C11H16F3NO3 — CID 91724234

IUPAC2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C11H16F3NO3/c1-4-5-8(9(16)18-6-7(2)3)15-10(17)11(12,13)14/h4,7-8H,1,5-6H2,2-3H3,(H,15,17)
InChIKeyURSVFPHHCQEBEE-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.81
Rot. Bonds6

About 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 91724234) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Name2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID91724234
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCC(C)C
InChIInChI=1S/C11H16F3NO3/c1-4-5-8(9(16)18-6-7(2)3)15-10(17)11(12,13)14/h4,7-8H,1,5-6H2,2-3H3,(H,15,17)
InChIKeyURSVFPHHCQEBEE-UHFFFAOYSA-N
XLogP1.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 91724234) is 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is URSVFPHHCQEBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-4-5-8(9(16)18-6-7(2)3)15-10(17)11(12,13)14/h4,7-8H,1,5-6H2,2-3H3,(H,15,17).
What are the key properties of 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 267.25 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 91724234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).