tert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate

C11H16F3NO3 — CID 101248303

IUPACtert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate
SMILESC=C(C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-6(11(12,13)14)8(16)15-7(2)9(17)18-10(3,4)5/h7H,1H2,2-5H3,(H,15,16)/t7-/m0/s1
InChIKeyDSKNCCACIYJOBC-ZETCQYMHSA-N
MW267.25 g/mol
LogP1.95
Rot. Bonds3

About tert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate

tert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate (PubChem CID 101248303) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate
PubChem CID101248303
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Nametert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate
SMILESC=C(C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-6(11(12,13)14)8(16)15-7(2)9(17)18-10(3,4)5/h7H,1H2,2-5H3,(H,15,16)/t7-/m0/s1
InChIKeyDSKNCCACIYJOBC-ZETCQYMHSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]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 tert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate (CID 101248303) is tert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate is C=C(C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate?
The InChIKey is DSKNCCACIYJOBC-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-6(11(12,13)14)8(16)15-7(2)9(17)18-10(3,4)5/h7H,1H2,2-5H3,(H,15,16)/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate?
tert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate has a molecular weight of 267.25 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(trifluoromethyl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 101248303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).