(2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate

C10H15F3N2O3 — CID 138689719

IUPAC(2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate
SMILESCC(C)(CN1CC(N)C1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O3/c1-9(2,5-15-3-6(14)4-15)7(16)18-8(17)10(11,12)13/h6H,3-5,14H2,1-2H3
InChIKeyBCYOWAXHXRJIIT-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.29
Rot. Bonds3

About (2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate

(2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate (PubChem CID 138689719) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate
PubChem CID138689719
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name(2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate
SMILESCC(C)(CN1CC(N)C1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O3/c1-9(2,5-15-3-6(14)4-15)7(16)18-8(17)10(11,12)13/h6H,3-5,14H2,1-2H3
InChIKeyBCYOWAXHXRJIIT-UHFFFAOYSA-N
XLogP0.29
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate (CID 138689719) is (2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate is CC(C)(CN1CC(N)C1)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate?
The InChIKey is BCYOWAXHXRJIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c1-9(2,5-15-3-6(14)4-15)7(16)18-8(17)10(11,12)13/h6H,3-5,14H2,1-2H3.
What are the key properties of (2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate?
(2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate has a molecular weight of 268.23 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-(3-aminoazetidin-1-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 138689719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).