[3-(3-aminoazetidin-3-yl)phenyl] acetate

C11H14N2O2 — CID 71742107

IUPAC[3-(3-aminoazetidin-3-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C2(N)CNC2)c1
InChIInChI=1S/C11H14N2O2/c1-8(14)15-10-4-2-3-9(5-10)11(12)6-13-7-11/h2-5,13H,6-7,12H2,1H3
InChIKeyBFYBQETVQUOHHB-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.37
Rot. Bonds2

About [3-(3-aminoazetidin-3-yl)phenyl] acetate

[3-(3-aminoazetidin-3-yl)phenyl] acetate (PubChem CID 71742107) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is [3-(3-aminoazetidin-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(3-aminoazetidin-3-yl)phenyl] acetate
PubChem CID71742107
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name[3-(3-aminoazetidin-3-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C2(N)CNC2)c1
InChIInChI=1S/C11H14N2O2/c1-8(14)15-10-4-2-3-9(5-10)11(12)6-13-7-11/h2-5,13H,6-7,12H2,1H3
InChIKeyBFYBQETVQUOHHB-UHFFFAOYSA-N
XLogP0.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoazetidin-3-yl)phenyl] acetate?
The IUPAC name of [3-(3-aminoazetidin-3-yl)phenyl] acetate (CID 71742107) is [3-(3-aminoazetidin-3-yl)phenyl] acetate.
What is the SMILES notation for [3-(3-aminoazetidin-3-yl)phenyl] acetate?
The canonical SMILES for [3-(3-aminoazetidin-3-yl)phenyl] acetate is CC(=O)Oc1cccc(C2(N)CNC2)c1.
What is the InChIKey of [3-(3-aminoazetidin-3-yl)phenyl] acetate?
The InChIKey is BFYBQETVQUOHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-8(14)15-10-4-2-3-9(5-10)11(12)6-13-7-11/h2-5,13H,6-7,12H2,1H3.
What are the key properties of [3-(3-aminoazetidin-3-yl)phenyl] acetate?
[3-(3-aminoazetidin-3-yl)phenyl] acetate has a molecular weight of 206.25 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoazetidin-3-yl)phenyl] acetate is sourced from PubChem (CID 71742107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).