2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one

C13H22N2O — CID 104967318

IUPAC2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESCC(C(=O)N1[C@H](C)CCC[C@@H]1C)=C1CNC1
InChIInChI=1S/C13H22N2O/c1-9-5-4-6-10(2)15(9)13(16)11(3)12-7-14-8-12/h9-10,14H,4-8H2,1-3H3/t9-,10+
InChIKeyVMLYMQDNPRFLDI-AOOOYVTPSA-N
MW222.33 g/mol
LogP1.70
Rot. Bonds1

About 2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one

2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 104967318) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
PubChem CID104967318
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESCC(C(=O)N1[C@H](C)CCC[C@@H]1C)=C1CNC1
InChIInChI=1S/C13H22N2O/c1-9-5-4-6-10(2)15(9)13(16)11(3)12-7-14-8-12/h9-10,14H,4-8H2,1-3H3/t9-,10+
InChIKeyVMLYMQDNPRFLDI-AOOOYVTPSA-N
XLogP1.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of 2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one (CID 104967318) is 2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one is CC(C(=O)N1[C@H](C)CCC[C@@H]1C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is VMLYMQDNPRFLDI-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9-5-4-6-10(2)15(9)13(16)11(3)12-7-14-8-12/h9-10,14H,4-8H2,1-3H3/t9-,10+.
What are the key properties of 2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 104967318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).