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

C10H14F5NO3 — CID 86238629

IUPACethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C10H14F5NO3/c1-4-19-7(17)6(5(2)3)16-8(18)9(11,12)10(13,14)15/h5-6H,4H2,1-3H3,(H,16,18)
InChIKeyNQHFVNYQFLOUKD-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.89
Rot. Bonds5

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

ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 86238629) has the molecular formula C10H14F5NO3 and a molecular weight of 291.22 g/mol. Its IUPAC name is ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID86238629
Molecular FormulaC10H14F5NO3
Molecular Weight291.22 g/mol
Exact Mass291.09
IUPAC Nameethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C10H14F5NO3/c1-4-19-7(17)6(5(2)3)16-8(18)9(11,12)10(13,14)15/h5-6H,4H2,1-3H3,(H,16,18)
InChIKeyNQHFVNYQFLOUKD-UHFFFAOYSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.89
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 ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 86238629) is ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is NQHFVNYQFLOUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F5NO3/c1-4-19-7(17)6(5(2)3)16-8(18)9(11,12)10(13,14)15/h5-6H,4H2,1-3H3,(H,16,18).
What are the key properties of ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 291.22 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 86238629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).