ethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate

C10H14F5NO3 — CID 86596825

IUPACethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate
SMILESCCOC(=O)C(C)C(=O)NCCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F5NO3/c1-3-19-8(18)6(2)7(17)16-5-4-9(11,12)10(13,14)15/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyHJKTZENISAPPGX-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.89
Rot. Bonds6

About ethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate

ethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate (PubChem CID 86596825) has the molecular formula C10H14F5NO3 and a molecular weight of 291.22 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate
PubChem CID86596825
Molecular FormulaC10H14F5NO3
Molecular Weight291.22 g/mol
Exact Mass291.09
IUPAC Nameethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate
SMILESCCOC(=O)C(C)C(=O)NCCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F5NO3/c1-3-19-8(18)6(2)7(17)16-5-4-9(11,12)10(13,14)15/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyHJKTZENISAPPGX-UHFFFAOYSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate?
The IUPAC name of ethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate (CID 86596825) is ethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate?
The canonical SMILES for ethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate is CCOC(=O)C(C)C(=O)NCCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate?
The InChIKey is HJKTZENISAPPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F5NO3/c1-3-19-8(18)6(2)7(17)16-5-4-9(11,12)10(13,14)15/h6H,3-5H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate?
ethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate has a molecular weight of 291.22 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoate is sourced from PubChem (CID 86596825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).