8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine

C12H22N2O3 — CID 79677958

IUPAC8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCOC1(OC)CN(C2C(N)C3CCCOC32)C1
InChIInChI=1S/C12H22N2O3/c1-15-12(16-2)6-14(7-12)10-9(13)8-4-3-5-17-11(8)10/h8-11H,3-7,13H2,1-2H3
InChIKeyYLJNEDIPXZDMMU-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.20
Rot. Bonds3

About 8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine

8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 79677958) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID79677958
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCOC1(OC)CN(C2C(N)C3CCCOC32)C1
InChIInChI=1S/C12H22N2O3/c1-15-12(16-2)6-14(7-12)10-9(13)8-4-3-5-17-11(8)10/h8-11H,3-7,13H2,1-2H3
InChIKeyYLJNEDIPXZDMMU-UHFFFAOYSA-N
XLogP-0.20
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine (CID 79677958) is 8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine is COC1(OC)CN(C2C(N)C3CCCOC32)C1.
What is the InChIKey of 8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is YLJNEDIPXZDMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-15-12(16-2)6-14(7-12)10-9(13)8-4-3-5-17-11(8)10/h8-11H,3-7,13H2,1-2H3.
What are the key properties of 8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine?
8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 242.32 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 79677958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).