(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate

C8H12F3NO4 — CID 20837829

IUPAC(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate
SMILESCC(C)(OC(=O)C(N)CO)C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-7(2,6(15)8(9,10)11)16-5(14)4(12)3-13/h4,13H,3,12H2,1-2H3
InChIKeyGIEYXQPLPLJYNQ-UHFFFAOYSA-N
MW243.18 g/mol
LogP-0.24
Rot. Bonds4

About (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate

(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate (PubChem CID 20837829) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate
PubChem CID20837829
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate
SMILESCC(C)(OC(=O)C(N)CO)C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-7(2,6(15)8(9,10)11)16-5(14)4(12)3-13/h4,13H,3,12H2,1-2H3
InChIKeyGIEYXQPLPLJYNQ-UHFFFAOYSA-N
XLogP-0.24
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate?
The IUPAC name of (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate (CID 20837829) is (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate.
What is the SMILES notation for (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate?
The canonical SMILES for (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate is CC(C)(OC(=O)C(N)CO)C(=O)C(F)(F)F.
What is the InChIKey of (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate?
The InChIKey is GIEYXQPLPLJYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-7(2,6(15)8(9,10)11)16-5(14)4(12)3-13/h4,13H,3,12H2,1-2H3.
What are the key properties of (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate?
(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate has a molecular weight of 243.18 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate is sourced from PubChem (CID 20837829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).