2-(azetidin-3-ylidene)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one

C13H22N2O2 — CID 116677986

IUPAC2-(azetidin-3-ylidene)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
SMILESCOCC1CCN(C(=O)C(C)=C2CNC2)CC1
InChIInChI=1S/C13H22N2O2/c1-10(12-7-14-8-12)13(16)15-5-3-11(4-6-15)9-17-2/h11,14H,3-9H2,1-2H3
InChIKeyPNFOLKURJLYECN-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.79
Rot. Bonds3

About 2-(azetidin-3-ylidene)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one

2-(azetidin-3-ylidene)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 116677986) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
PubChem CID116677986
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2-(azetidin-3-ylidene)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
SMILESCOCC1CCN(C(=O)C(C)=C2CNC2)CC1
InChIInChI=1S/C13H22N2O2/c1-10(12-7-14-8-12)13(16)15-5-3-11(4-6-15)9-17-2/h11,14H,3-9H2,1-2H3
InChIKeyPNFOLKURJLYECN-UHFFFAOYSA-N
XLogP0.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.79
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-[4-(methoxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(azetidin-3-ylidene)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one (CID 116677986) is 2-(azetidin-3-ylidene)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(azetidin-3-ylidene)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(azetidin-3-ylidene)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one is COCC1CCN(C(=O)C(C)=C2CNC2)CC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is PNFOLKURJLYECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(12-7-14-8-12)13(16)15-5-3-11(4-6-15)9-17-2/h11,14H,3-9H2,1-2H3.
What are the key properties of 2-(azetidin-3-ylidene)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one?
2-(azetidin-3-ylidene)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 238.33 g/mol, XLogP of 0.79, 3 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-[4-(methoxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 116677986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).