2-(azetidin-3-ylidene)-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one

C12H20N2O2 — CID 107219798

IUPAC2-(azetidin-3-ylidene)-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one
SMILESCCCC1(O)CN(C(=O)C(C)=C2CNC2)C1
InChIInChI=1S/C12H20N2O2/c1-3-4-12(16)7-14(8-12)11(15)9(2)10-5-13-6-10/h13,16H,3-8H2,1-2H3
InChIKeyDAWDMEJHYCUACF-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.28
Rot. Bonds3

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

2-(azetidin-3-ylidene)-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one (PubChem CID 107219798) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one
PubChem CID107219798
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-(azetidin-3-ylidene)-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one
SMILESCCCC1(O)CN(C(=O)C(C)=C2CNC2)C1
InChIInChI=1S/C12H20N2O2/c1-3-4-12(16)7-14(8-12)11(15)9(2)10-5-13-6-10/h13,16H,3-8H2,1-2H3
InChIKeyDAWDMEJHYCUACF-UHFFFAOYSA-N
XLogP0.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.28
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-hydroxy-3-propylazetidin-1-yl)propan-1-one?
The IUPAC name of 2-(azetidin-3-ylidene)-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one (CID 107219798) is 2-(azetidin-3-ylidene)-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(azetidin-3-ylidene)-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one?
The canonical SMILES for 2-(azetidin-3-ylidene)-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one is CCCC1(O)CN(C(=O)C(C)=C2CNC2)C1.
What is the InChIKey of 2-(azetidin-3-ylidene)-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one?
The InChIKey is DAWDMEJHYCUACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-4-12(16)7-14(8-12)11(15)9(2)10-5-13-6-10/h13,16H,3-8H2,1-2H3.
What are the key properties of 2-(azetidin-3-ylidene)-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one?
2-(azetidin-3-ylidene)-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one has a molecular weight of 224.30 g/mol, XLogP of 0.28, 3 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-hydroxy-3-propylazetidin-1-yl)propan-1-one is sourced from PubChem (CID 107219798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).