2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one

C12H20N2O2 — CID 102957653

IUPAC2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one
SMILESCOC1CCCN(C(=O)C(C)=C2CNC2)C1
InChIInChI=1S/C12H20N2O2/c1-9(10-6-13-7-10)12(15)14-5-3-4-11(8-14)16-2/h11,13H,3-8H2,1-2H3
InChIKeyXSMHSMOMJXJAPL-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.54
Rot. Bonds2

About 2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one

2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one (PubChem CID 102957653) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one
PubChem CID102957653
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one
SMILESCOC1CCCN(C(=O)C(C)=C2CNC2)C1
InChIInChI=1S/C12H20N2O2/c1-9(10-6-13-7-10)12(15)14-5-3-4-11(8-14)16-2/h11,13H,3-8H2,1-2H3
InChIKeyXSMHSMOMJXJAPL-UHFFFAOYSA-N
XLogP0.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one?
The IUPAC name of 2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one (CID 102957653) is 2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one is COC1CCCN(C(=O)C(C)=C2CNC2)C1.
What is the InChIKey of 2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one?
The InChIKey is XSMHSMOMJXJAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9(10-6-13-7-10)12(15)14-5-3-4-11(8-14)16-2/h11,13H,3-8H2,1-2H3.
What are the key properties of 2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one?
2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one has a molecular weight of 224.30 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-1-(3-methoxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 102957653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).