3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate

C12H15F2NO3 — CID 139567633

IUPAC3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate
SMILESC#CCN(C(=O)C(=O)OCC=C(F)F)C(C)(C)C
InChIInChI=1S/C12H15F2NO3/c1-5-7-15(12(2,3)4)10(16)11(17)18-8-6-9(13)14/h1,6H,7-8H2,2-4H3
InChIKeyLSTWMVJXOJGCAW-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.57
Rot. Bonds3

About 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate

3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate (PubChem CID 139567633) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate
PubChem CID139567633
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate
SMILESC#CCN(C(=O)C(=O)OCC=C(F)F)C(C)(C)C
InChIInChI=1S/C12H15F2NO3/c1-5-7-15(12(2,3)4)10(16)11(17)18-8-6-9(13)14/h1,6H,7-8H2,2-4H3
InChIKeyLSTWMVJXOJGCAW-UHFFFAOYSA-N
XLogP1.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate?
The IUPAC name of 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate (CID 139567633) is 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate.
What is the SMILES notation for 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate?
The canonical SMILES for 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate is C#CCN(C(=O)C(=O)OCC=C(F)F)C(C)(C)C.
What is the InChIKey of 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate?
The InChIKey is LSTWMVJXOJGCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-5-7-15(12(2,3)4)10(16)11(17)18-8-6-9(13)14/h1,6H,7-8H2,2-4H3.
What are the key properties of 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate?
3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate has a molecular weight of 259.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).