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

C12H17F2NO3 — CID 139567536

IUPAC3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(C(=O)C(=O)OCC=C(F)F)C(C)(C)C
InChIInChI=1S/C12H17F2NO3/c1-5-7-15(12(2,3)4)10(16)11(17)18-8-6-9(13)14/h5-6H,1,7-8H2,2-4H3
InChIKeyJQNHHEROSVFLKV-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.12
Rot. Bonds4

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

3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate (PubChem CID 139567536) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate
PubChem CID139567536
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(C(=O)C(=O)OCC=C(F)F)C(C)(C)C
InChIInChI=1S/C12H17F2NO3/c1-5-7-15(12(2,3)4)10(16)11(17)18-8-6-9(13)14/h5-6H,1,7-8H2,2-4H3
InChIKeyJQNHHEROSVFLKV-UHFFFAOYSA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-enyl)amino]-2-oxoacetate?
The IUPAC name of 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate (CID 139567536) is 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate.
What is the SMILES notation for 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate?
The canonical SMILES for 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-enyl)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-enyl)amino]-2-oxoacetate?
The InChIKey is JQNHHEROSVFLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-5-7-15(12(2,3)4)10(16)11(17)18-8-6-9(13)14/h5-6H,1,7-8H2,2-4H3.
What are the key properties of 3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate?
3,3-difluoroprop-2-enyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate has a molecular weight of 261.27 g/mol, XLogP of 2.12, 4 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-enyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).