[4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate

C13H20N2O2 — CID 174764464

IUPAC[4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC1CN(OC(=O)C(C)(C)C)CCC1=CC#N
InChIInChI=1S/C13H20N2O2/c1-10-9-15(8-6-11(10)5-7-14)17-12(16)13(2,3)4/h5,10H,6,8-9H2,1-4H3
InChIKeyDJHIFGLTFSOEDS-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.28
Rot. Bonds1

About [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate

[4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174764464) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174764464
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name[4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC1CN(OC(=O)C(C)(C)C)CCC1=CC#N
InChIInChI=1S/C13H20N2O2/c1-10-9-15(8-6-11(10)5-7-14)17-12(16)13(2,3)4/h5,10H,6,8-9H2,1-4H3
InChIKeyDJHIFGLTFSOEDS-UHFFFAOYSA-N
XLogP2.28
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate (CID 174764464) is [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate is CC1CN(OC(=O)C(C)(C)C)CCC1=CC#N.
What is the InChIKey of [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is DJHIFGLTFSOEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10-9-15(8-6-11(10)5-7-14)17-12(16)13(2,3)4/h5,10H,6,8-9H2,1-4H3.
What are the key properties of [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate?
[4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 236.31 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174764464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).