3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate

C11H17F2NO3 — CID 139567531

IUPAC3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate
SMILESCC(C)N(C(=O)C(=O)OCC=C(F)F)C(C)C
InChIInChI=1S/C11H17F2NO3/c1-7(2)14(8(3)4)10(15)11(16)17-6-5-9(12)13/h5,7-8H,6H2,1-4H3
InChIKeyISBMNMBZGPZBHI-UHFFFAOYSA-N
MW249.26 g/mol
LogP1.96
Rot. Bonds4

About 3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate

3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate (PubChem CID 139567531) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Name3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate
PubChem CID139567531
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate
SMILESCC(C)N(C(=O)C(=O)OCC=C(F)F)C(C)C
InChIInChI=1S/C11H17F2NO3/c1-7(2)14(8(3)4)10(15)11(16)17-6-5-9(12)13/h5,7-8H,6H2,1-4H3
InChIKeyISBMNMBZGPZBHI-UHFFFAOYSA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate?
The IUPAC name of 3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate (CID 139567531) is 3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate.
What is the SMILES notation for 3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate?
The canonical SMILES for 3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate is CC(C)N(C(=O)C(=O)OCC=C(F)F)C(C)C.
What is the InChIKey of 3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate?
The InChIKey is ISBMNMBZGPZBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c1-7(2)14(8(3)4)10(15)11(16)17-6-5-9(12)13/h5,7-8H,6H2,1-4H3.
What are the key properties of 3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate?
3,3-difluoroprop-2-enyl 2-[di(propan-2-yl)amino]-2-oxoacetate has a molecular weight of 249.26 g/mol, XLogP of 1.96, 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-[di(propan-2-yl)amino]-2-oxoacetate is sourced from PubChem (CID 139567531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).