2-(azetidin-3-ylidene)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one

C12H20N2O2 — CID 114678437

IUPAC2-(azetidin-3-ylidene)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCC(O)C(C)C1)=C1CNC1
InChIInChI=1S/C12H20N2O2/c1-8-7-14(4-3-11(8)15)12(16)9(2)10-5-13-6-10/h8,11,13,15H,3-7H2,1-2H3
InChIKeyHDLJKENDYGXCKO-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.14
Rot. Bonds1

About 2-(azetidin-3-ylidene)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one

2-(azetidin-3-ylidene)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one (PubChem CID 114678437) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
PubChem CID114678437
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-(azetidin-3-ylidene)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCC(O)C(C)C1)=C1CNC1
InChIInChI=1S/C12H20N2O2/c1-8-7-14(4-3-11(8)15)12(16)9(2)10-5-13-6-10/h8,11,13,15H,3-7H2,1-2H3
InChIKeyHDLJKENDYGXCKO-UHFFFAOYSA-N
XLogP0.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.14
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-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-(azetidin-3-ylidene)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one (CID 114678437) is 2-(azetidin-3-ylidene)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(azetidin-3-ylidene)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-(azetidin-3-ylidene)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one is CC(C(=O)N1CCC(O)C(C)C1)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is HDLJKENDYGXCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8-7-14(4-3-11(8)15)12(16)9(2)10-5-13-6-10/h8,11,13,15H,3-7H2,1-2H3.
What are the key properties of 2-(azetidin-3-ylidene)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
2-(azetidin-3-ylidene)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 224.30 g/mol, XLogP of 0.14, 1 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-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 114678437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).