1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane

C13H25NO — CID 162151109

IUPAC1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane
SMILESC.C=CC(=O)N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H21NO.CH4/c1-5-11(14)13-8-6-10(7-9-13)12(2,3)4;/h5,10H,1,6-9H2,2-4H3;1H4
InChIKeyZLFKFFADVDJXHL-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.09
Rot. Bonds1

About 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane

1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane (PubChem CID 162151109) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane.

Molecular Properties

Compound Name1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane
PubChem CID162151109
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane
SMILESC.C=CC(=O)N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H21NO.CH4/c1-5-11(14)13-8-6-10(7-9-13)12(2,3)4;/h5,10H,1,6-9H2,2-4H3;1H4
InChIKeyZLFKFFADVDJXHL-UHFFFAOYSA-N
XLogP3.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane?
The IUPAC name of 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane (CID 162151109) is 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane.
What is the SMILES notation for 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane?
The canonical SMILES for 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane is C.C=CC(=O)N1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane?
The InChIKey is ZLFKFFADVDJXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO.CH4/c1-5-11(14)13-8-6-10(7-9-13)12(2,3)4;/h5,10H,1,6-9H2,2-4H3;1H4.
What are the key properties of 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane?
1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane has a molecular weight of 211.35 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one;methane is sourced from PubChem (CID 162151109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).