tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate

C10H16F3NO3 — CID 106706909

IUPACtert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate
SMILESCC(C)(C)OC(=O)CCC(=O)NCC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-9(2,3)17-8(16)5-4-7(15)14-6-10(11,12)13/h4-6H2,1-3H3,(H,14,15)
InChIKeySLQUOINXNQBBOA-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.79
Rot. Bonds4

About tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate

tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate (PubChem CID 106706909) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate
PubChem CID106706909
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Nametert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate
SMILESCC(C)(C)OC(=O)CCC(=O)NCC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-9(2,3)17-8(16)5-4-7(15)14-6-10(11,12)13/h4-6H2,1-3H3,(H,14,15)
InChIKeySLQUOINXNQBBOA-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-((tert-butoxycarbonyl)amino)-2,2-difluorobutanoate
CID 11414473
Butanoic acid, 4-[(trifluoroacetyl)amino]-, butyl ester
CID 534737
2-Butyl N-trifluoroacetyl-2-methyl-4-aminobutanoate
CID 544984
Butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 602653
But-2-yl N-trifluoroacetyl-3-methyl-4-aminobutanoate
CID 607179
Butanoic acid, 4-[(trifluoroacetyl)amino]-, 1-methylpropyl ester, (S)-
CID 22217613
Tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate
CID 59458466
Tert-butyl 3-(2,2-difluorobutanoylamino)propanoate
CID 88588037
Tert-butyl 4-(2,2-difluorobutanoylamino)butanoate
CID 88588062
Tert-butyl 3,3-difluoro-4-(methylamino)butanoate
CID 91187636
Tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 106707273
Tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate
CID 106707626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate?
The IUPAC name of tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate (CID 106706909) is tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate.
What is the SMILES notation for tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate?
The canonical SMILES for tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate is CC(C)(C)OC(=O)CCC(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate?
The InChIKey is SLQUOINXNQBBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-9(2,3)17-8(16)5-4-7(15)14-6-10(11,12)13/h4-6H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate?
tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate has a molecular weight of 255.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate is sourced from PubChem (CID 106706909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).