(3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate

C9H16FNO2 — CID 174800137

IUPAC(3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(F)CNC1
InChIInChI=1S/C9H16FNO2/c1-8(2,3)7(12)13-6-9(10)4-11-5-9/h11H,4-6H2,1-3H3
InChIKeyGXUQUKPXTFZUPL-UHFFFAOYSA-N
MW189.23 g/mol
LogP0.89
Rot. Bonds2

About (3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate

(3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate (PubChem CID 174800137) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is (3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate
PubChem CID174800137
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Name(3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1(F)CNC1
InChIInChI=1S/C9H16FNO2/c1-8(2,3)7(12)13-6-9(10)4-11-5-9/h11H,4-6H2,1-3H3
InChIKeyGXUQUKPXTFZUPL-UHFFFAOYSA-N
XLogP0.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate (CID 174800137) is (3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1(F)CNC1.
What is the InChIKey of (3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is GXUQUKPXTFZUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-8(2,3)7(12)13-6-9(10)4-11-5-9/h11H,4-6H2,1-3H3.
What are the key properties of (3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate?
(3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 189.23 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoroazetidin-3-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 174800137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).