tert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate

C12H20F3NO4 — CID 106812668

IUPACtert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-11(2,3)20-10(19)5-4-9(18)16(6-7-17)8-12(13,14)15/h17H,4-8H2,1-3H3
InChIKeyQMRKYTOOLMJNQA-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.49
Rot. Bonds6

About tert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate

tert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate (PubChem CID 106812668) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is tert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
PubChem CID106812668
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Nametert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-11(2,3)20-10(19)5-4-9(18)16(6-7-17)8-12(13,14)15/h17H,4-8H2,1-3H3
InChIKeyQMRKYTOOLMJNQA-UHFFFAOYSA-N
XLogP1.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate (CID 106812668) is tert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of tert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The InChIKey is QMRKYTOOLMJNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-11(2,3)20-10(19)5-4-9(18)16(6-7-17)8-12(13,14)15/h17H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
tert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate has a molecular weight of 299.29 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 106812668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).