tert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate

C12H18F3NO4 — CID 54762071

IUPACtert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate
SMILESCC(C)(C)OC(=O)CCC(=O)CNC(=O)CC(F)(F)F
InChIInChI=1S/C12H18F3NO4/c1-11(2,3)20-10(19)5-4-8(17)7-16-9(18)6-12(13,14)15/h4-7H2,1-3H3,(H,16,18)
InChIKeyTZUJRYYUFTULJM-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.75
Rot. Bonds6

About tert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate

tert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate (PubChem CID 54762071) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is tert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate
PubChem CID54762071
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Nametert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate
SMILESCC(C)(C)OC(=O)CCC(=O)CNC(=O)CC(F)(F)F
InChIInChI=1S/C12H18F3NO4/c1-11(2,3)20-10(19)5-4-8(17)7-16-9(18)6-12(13,14)15/h4-7H2,1-3H3,(H,16,18)
InChIKeyTZUJRYYUFTULJM-UHFFFAOYSA-N
XLogP1.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate?
The IUPAC name of tert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate (CID 54762071) is tert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate.
What is the SMILES notation for tert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate?
The canonical SMILES for tert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate is CC(C)(C)OC(=O)CCC(=O)CNC(=O)CC(F)(F)F.
What is the InChIKey of tert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate?
The InChIKey is TZUJRYYUFTULJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-11(2,3)20-10(19)5-4-8(17)7-16-9(18)6-12(13,14)15/h4-7H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate?
tert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate has a molecular weight of 297.27 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoate is sourced from PubChem (CID 54762071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).