(3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate

C11H15F3NO5- — CID 71408396

IUPAC(3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCC(C)(C)COC(=O)[C@H](CC(=O)[O-])NC(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO5/c1-10(2,3)5-20-8(18)6(4-7(16)17)15-9(19)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,19)(H,16,17)/p-1/t6-/m0/s1
InChIKeyANSVOXPHVABQTJ-LURJTMIESA-M
MW298.24 g/mol
LogP-0.24
Rot. Bonds5

About (3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate

(3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 71408396) has the molecular formula C11H15F3NO5- and a molecular weight of 298.24 g/mol. Its IUPAC name is (3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Name(3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID71408396
Molecular FormulaC11H15F3NO5-
Molecular Weight298.24 g/mol
Exact Mass298.09
IUPAC Name(3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCC(C)(C)COC(=O)[C@H](CC(=O)[O-])NC(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO5/c1-10(2,3)5-20-8(18)6(4-7(16)17)15-9(19)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,19)(H,16,17)/p-1/t6-/m0/s1
InChIKeyANSVOXPHVABQTJ-LURJTMIESA-M
XLogP-0.24
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of (3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 71408396) is (3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for (3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for (3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate is CC(C)(C)COC(=O)[C@H](CC(=O)[O-])NC(=O)C(F)(F)F.
What is the InChIKey of (3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is ANSVOXPHVABQTJ-LURJTMIESA-M. The full InChI is InChI=1S/C11H16F3NO5/c1-10(2,3)5-20-8(18)6(4-7(16)17)15-9(19)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,19)(H,16,17)/p-1/t6-/m0/s1.
What are the key properties of (3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate?
(3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 298.24 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,2-dimethylpropoxy)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 71408396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).