2-(azetidin-3-ylidene)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one

C12H18N2O2 — CID 107218749

IUPAC2-(azetidin-3-ylidene)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one
SMILESCC(C(=O)N1CC(O)(C2CC2)C1)=C1CNC1
InChIInChI=1S/C12H18N2O2/c1-8(9-4-13-5-9)11(15)14-6-12(16,7-14)10-2-3-10/h10,13,16H,2-7H2,1H3
InChIKeyJCFXXLDJQLORJZ-UHFFFAOYSA-N
MW222.29 g/mol
LogP-0.11
Rot. Bonds2

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

2-(azetidin-3-ylidene)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one (PubChem CID 107218749) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one
PubChem CID107218749
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-(azetidin-3-ylidene)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one
SMILESCC(C(=O)N1CC(O)(C2CC2)C1)=C1CNC1
InChIInChI=1S/C12H18N2O2/c1-8(9-4-13-5-9)11(15)14-6-12(16,7-14)10-2-3-10/h10,13,16H,2-7H2,1H3
InChIKeyJCFXXLDJQLORJZ-UHFFFAOYSA-N
XLogP-0.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
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-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one?
The IUPAC name of 2-(azetidin-3-ylidene)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one (CID 107218749) is 2-(azetidin-3-ylidene)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(azetidin-3-ylidene)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one?
The canonical SMILES for 2-(azetidin-3-ylidene)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one is CC(C(=O)N1CC(O)(C2CC2)C1)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one?
The InChIKey is JCFXXLDJQLORJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(9-4-13-5-9)11(15)14-6-12(16,7-14)10-2-3-10/h10,13,16H,2-7H2,1H3.
What are the key properties of 2-(azetidin-3-ylidene)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one?
2-(azetidin-3-ylidene)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one has a molecular weight of 222.29 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 107218749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).