methyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate

C8H13F3N2O2 — CID 83823452

IUPACmethyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate
SMILESCOC(=O)CC(N1CC(N)C1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-15-7(14)2-6(8(9,10)11)13-3-5(12)4-13/h5-6H,2-4,12H2,1H3
InChIKeyURIGALVFHDISBW-UHFFFAOYSA-N
MW226.20 g/mol
LogP0.12
Rot. Bonds3

About methyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate

methyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate (PubChem CID 83823452) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is methyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namemethyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate
PubChem CID83823452
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Namemethyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate
SMILESCOC(=O)CC(N1CC(N)C1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-15-7(14)2-6(8(9,10)11)13-3-5(12)4-13/h5-6H,2-4,12H2,1H3
InChIKeyURIGALVFHDISBW-UHFFFAOYSA-N
XLogP0.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate?
The IUPAC name of methyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate (CID 83823452) is methyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for methyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate?
The canonical SMILES for methyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate is COC(=O)CC(N1CC(N)C1)C(F)(F)F.
What is the InChIKey of methyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate?
The InChIKey is URIGALVFHDISBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-15-7(14)2-6(8(9,10)11)13-3-5(12)4-13/h5-6H,2-4,12H2,1H3.
What are the key properties of methyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate?
methyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate has a molecular weight of 226.20 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminoazetidin-1-yl)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 83823452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).