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

C12H21NO — CID 62091794

IUPAC1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H21NO/c1-5-11(14)13-8-6-10(7-9-13)12(2,3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyGOEVRUUDFKIHFZ-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.46
Rot. Bonds1

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

1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 62091794) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
PubChem CID62091794
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H21NO/c1-5-11(14)13-8-6-10(7-9-13)12(2,3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyGOEVRUUDFKIHFZ-UHFFFAOYSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one (CID 62091794) is 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one is 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?
The InChIKey is GOEVRUUDFKIHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-11(14)13-8-6-10(7-9-13)12(2,3)4/h5,10H,1,6-9H2,2-4H3.
What are the key properties of 1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one?
1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.46, 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 is sourced from PubChem (CID 62091794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).