[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate

C13H16F5NO3 — CID 139567656

IUPAC[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(C(=O)C(=O)OC/C(F)=C(\F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H16F5NO3/c1-5-6-19(12(2,3)4)10(20)11(21)22-7-8(14)9(15)13(16,17)18/h5H,1,6-7H2,2-4H3/b9-8+
InChIKeyYRKOLVWSMRBCOY-CMDGGOBGSA-N
MW329.27 g/mol
LogP3.06
Rot. Bonds4

About [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate

[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate (PubChem CID 139567656) has the molecular formula C13H16F5NO3 and a molecular weight of 329.27 g/mol. Its IUPAC name is [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate
PubChem CID139567656
Molecular FormulaC13H16F5NO3
Molecular Weight329.27 g/mol
Exact Mass329.11
IUPAC Name[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(C(=O)C(=O)OC/C(F)=C(\F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H16F5NO3/c1-5-6-19(12(2,3)4)10(20)11(21)22-7-8(14)9(15)13(16,17)18/h5H,1,6-7H2,2-4H3/b9-8+
InChIKeyYRKOLVWSMRBCOY-CMDGGOBGSA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.06
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 [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate?
The IUPAC name of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate (CID 139567656) is [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate.
What is the SMILES notation for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate?
The canonical SMILES for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate is C=CCN(C(=O)C(=O)OC/C(F)=C(\F)C(F)(F)F)C(C)(C)C.
What is the InChIKey of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate?
The InChIKey is YRKOLVWSMRBCOY-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16F5NO3/c1-5-6-19(12(2,3)4)10(20)11(21)22-7-8(14)9(15)13(16,17)18/h5H,1,6-7H2,2-4H3/b9-8+.
What are the key properties of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate?
[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate has a molecular weight of 329.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).