diethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate

C13H20F3NO5 — CID 14132852

IUPACdiethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate
SMILESCCOC(=O)C(CCCC(F)(F)F)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C13H20F3NO5/c1-4-21-10(19)12(17-9(3)18,11(20)22-5-2)7-6-8-13(14,15)16/h4-8H2,1-3H3,(H,17,18)
InChIKeyXLUJERZSSVBPNK-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.72
Rot. Bonds8

About diethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate

diethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate (PubChem CID 14132852) has the molecular formula C13H20F3NO5 and a molecular weight of 327.30 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate
PubChem CID14132852
Molecular FormulaC13H20F3NO5
Molecular Weight327.30 g/mol
Exact Mass327.13
IUPAC Namediethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate
SMILESCCOC(=O)C(CCCC(F)(F)F)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C13H20F3NO5/c1-4-21-10(19)12(17-9(3)18,11(20)22-5-2)7-6-8-13(14,15)16/h4-8H2,1-3H3,(H,17,18)
InChIKeyXLUJERZSSVBPNK-UHFFFAOYSA-N
XLogP1.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate (CID 14132852) is diethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate is CCOC(=O)C(CCCC(F)(F)F)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate?
The InChIKey is XLUJERZSSVBPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO5/c1-4-21-10(19)12(17-9(3)18,11(20)22-5-2)7-6-8-13(14,15)16/h4-8H2,1-3H3,(H,17,18).
What are the key properties of diethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate?
diethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate has a molecular weight of 327.30 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-(4,4,4-trifluorobutyl)propanedioate is sourced from PubChem (CID 14132852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).