2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

C13H20F5NO3 — CID 86238579

IUPAC2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCC(C)COC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H20F5NO3/c1-7(2)5-9(10(20)22-6-8(3)4)19-11(21)12(14,15)13(16,17)18/h7-9H,5-6H2,1-4H3,(H,19,21)
InChIKeyDFESLQPMOKIBIT-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.91
Rot. Bonds7

About 2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate

2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (PubChem CID 86238579) has the molecular formula C13H20F5NO3 and a molecular weight of 333.30 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
PubChem CID86238579
Molecular FormulaC13H20F5NO3
Molecular Weight333.30 g/mol
Exact Mass333.14
IUPAC Name2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
SMILESCC(C)COC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H20F5NO3/c1-7(2)5-9(10(20)22-6-8(3)4)19-11(21)12(14,15)13(16,17)18/h7-9H,5-6H2,1-4H3,(H,19,21)
InChIKeyDFESLQPMOKIBIT-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.91
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 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The IUPAC name of 2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate (CID 86238579) is 2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is CC(C)COC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
The InChIKey is DFESLQPMOKIBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F5NO3/c1-7(2)5-9(10(20)22-6-8(3)4)19-11(21)12(14,15)13(16,17)18/h7-9H,5-6H2,1-4H3,(H,19,21).
What are the key properties of 2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate?
2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate has a molecular weight of 333.30 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate is sourced from PubChem (CID 86238579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).