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

C13H22N2O2 — CID 107404247

IUPAC2-(azetidin-3-ylidene)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCC(C)(O)CC1)=C1CNC1
InChIInChI=1S/C13H22N2O2/c1-10(11-8-14-9-11)12(16)15-6-3-4-13(2,17)5-7-15/h14,17H,3-9H2,1-2H3
InChIKeyVZZAUPBPVGKEDW-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.67
Rot. Bonds1

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

2-(azetidin-3-ylidene)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one (PubChem CID 107404247) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
PubChem CID107404247
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2-(azetidin-3-ylidene)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCC(C)(O)CC1)=C1CNC1
InChIInChI=1S/C13H22N2O2/c1-10(11-8-14-9-11)12(16)15-6-3-4-13(2,17)5-7-15/h14,17H,3-9H2,1-2H3
InChIKeyVZZAUPBPVGKEDW-UHFFFAOYSA-N
XLogP0.67
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.67
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-4-methylazepan-1-yl)propan-1-one?
The IUPAC name of 2-(azetidin-3-ylidene)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one (CID 107404247) is 2-(azetidin-3-ylidene)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one.
What is the SMILES notation for 2-(azetidin-3-ylidene)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
The canonical SMILES for 2-(azetidin-3-ylidene)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one is CC(C(=O)N1CCCC(C)(O)CC1)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
The InChIKey is VZZAUPBPVGKEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(11-8-14-9-11)12(16)15-6-3-4-13(2,17)5-7-15/h14,17H,3-9H2,1-2H3.
What are the key properties of 2-(azetidin-3-ylidene)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one?
2-(azetidin-3-ylidene)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one has a molecular weight of 238.33 g/mol, XLogP of 0.67, 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-4-methylazepan-1-yl)propan-1-one is sourced from PubChem (CID 107404247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).