2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

C12H18F5NO3 — CID 86238640

IUPAC2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCC(C)COC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H18F5NO3/c1-6(2)5-21-9(19)8(7(3)4)18-10(20)11(13,14)12(15,16)17/h6-8H,5H2,1-4H3,(H,18,20)
InChIKeyWUZWOHTXIXAPDX-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.52
Rot. Bonds6

About 2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 86238640) has the molecular formula C12H18F5NO3 and a molecular weight of 319.27 g/mol. Its IUPAC name is 2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Name2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID86238640
Molecular FormulaC12H18F5NO3
Molecular Weight319.27 g/mol
Exact Mass319.12
IUPAC Name2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCC(C)COC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H18F5NO3/c1-6(2)5-21-9(19)8(7(3)4)18-10(20)11(13,14)12(15,16)17/h6-8H,5H2,1-4H3,(H,18,20)
InChIKeyWUZWOHTXIXAPDX-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of 2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 86238640) is 2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for 2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for 2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CC(C)COC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of 2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is WUZWOHTXIXAPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5NO3/c1-6(2)5-21-9(19)8(7(3)4)18-10(20)11(13,14)12(15,16)17/h6-8H,5H2,1-4H3,(H,18,20).
What are the key properties of 2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 319.27 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 86238640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).