ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate

C11H19F3N2O3 — CID 540064

IUPACethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate
SMILESCCOC(=O)C(NCC(C)C)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-5-19-9(18)10(11(12,13)14,16-8(4)17)15-6-7(2)3/h7,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyQNOXCRLBPBGXOD-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.19
Rot. Bonds6

About ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate

ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate (PubChem CID 540064) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate
PubChem CID540064
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Nameethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate
SMILESCCOC(=O)C(NCC(C)C)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-5-19-9(18)10(11(12,13)14,16-8(4)17)15-6-7(2)3/h7,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyQNOXCRLBPBGXOD-UHFFFAOYSA-N
XLogP1.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate 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 ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate?
The IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate (CID 540064) is ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate.
What is the SMILES notation for ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate?
The canonical SMILES for ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate is CCOC(=O)C(NCC(C)C)(NC(C)=O)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate?
The InChIKey is QNOXCRLBPBGXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-5-19-9(18)10(11(12,13)14,16-8(4)17)15-6-7(2)3/h7,15H,5-6H2,1-4H3,(H,16,17).
What are the key properties of ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate?
ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate has a molecular weight of 284.28 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methylpropylamino)propanoate is sourced from PubChem (CID 540064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).