tert-butyl 2-(3-fluoroazetidin-3-yl)acetate

C9H16FNO2 — CID 167741671

IUPACtert-butyl 2-(3-fluoroazetidin-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(F)CNC1
InChIInChI=1S/C9H16FNO2/c1-8(2,3)13-7(12)4-9(10)5-11-6-9/h11H,4-6H2,1-3H3
InChIKeyJZQONVYNSZPQNC-UHFFFAOYSA-N
MW189.23 g/mol
LogP1.03
Rot. Bonds2

About tert-butyl 2-(3-fluoroazetidin-3-yl)acetate

tert-butyl 2-(3-fluoroazetidin-3-yl)acetate (PubChem CID 167741671) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is tert-butyl 2-(3-fluoroazetidin-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluoroazetidin-3-yl)acetate
PubChem CID167741671
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Nametert-butyl 2-(3-fluoroazetidin-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(F)CNC1
InChIInChI=1S/C9H16FNO2/c1-8(2,3)13-7(12)4-9(10)5-11-6-9/h11H,4-6H2,1-3H3
InChIKeyJZQONVYNSZPQNC-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-fluoroazetidin-3-yl)acetate?
The IUPAC name of tert-butyl 2-(3-fluoroazetidin-3-yl)acetate (CID 167741671) is tert-butyl 2-(3-fluoroazetidin-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-fluoroazetidin-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-fluoroazetidin-3-yl)acetate is CC(C)(C)OC(=O)CC1(F)CNC1.
What is the InChIKey of tert-butyl 2-(3-fluoroazetidin-3-yl)acetate?
The InChIKey is JZQONVYNSZPQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-8(2,3)13-7(12)4-9(10)5-11-6-9/h11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-(3-fluoroazetidin-3-yl)acetate?
tert-butyl 2-(3-fluoroazetidin-3-yl)acetate has a molecular weight of 189.23 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-fluoroazetidin-3-yl)acetate is sourced from PubChem (CID 167741671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).