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

C9H14F3NO4 — CID 20837819

IUPAC(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxybutanoate
SMILESCC(O)C(N)C(=O)OC(C)(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-4(14)5(13)6(15)17-8(2,3)7(16)9(10,11)12/h4-5,14H,13H2,1-3H3
InChIKeySMWIGMMIFFBFSA-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.15
Rot. Bonds4

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

(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxybutanoate (PubChem CID 20837819) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxybutanoate.

Molecular Properties

Compound Name(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxybutanoate
PubChem CID20837819
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxybutanoate
SMILESCC(O)C(N)C(=O)OC(C)(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-4(14)5(13)6(15)17-8(2,3)7(16)9(10,11)12/h4-5,14H,13H2,1-3H3
InChIKeySMWIGMMIFFBFSA-UHFFFAOYSA-N
XLogP0.15
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.15
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-hydroxybutanoate?
The IUPAC name of (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxybutanoate (CID 20837819) is (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxybutanoate.
What is the SMILES notation for (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxybutanoate?
The canonical SMILES for (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxybutanoate is CC(O)C(N)C(=O)OC(C)(C)C(=O)C(F)(F)F.
What is the InChIKey of (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxybutanoate?
The InChIKey is SMWIGMMIFFBFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-4(14)5(13)6(15)17-8(2,3)7(16)9(10,11)12/h4-5,14H,13H2,1-3H3.
What are the key properties of (4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxybutanoate?
(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxybutanoate has a molecular weight of 257.21 g/mol, XLogP of 0.15, 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-hydroxybutanoate is sourced from PubChem (CID 20837819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).