1,4-ditert-butylpiperidin-3-one

C13H25NO — CID 3365305

IUPAC1,4-ditert-butylpiperidin-3-one
SMILESCC(C)(C)C1CCN(C(C)(C)C)CC1=O
InChIInChI=1S/C13H25NO/c1-12(2,3)10-7-8-14(9-11(10)15)13(4,5)6/h10H,7-9H2,1-6H3
InChIKeyYXADIADSSLHMPY-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.72
Rot. Bonds

About 1,4-ditert-butylpiperidin-3-one

1,4-ditert-butylpiperidin-3-one (PubChem CID 3365305) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1,4-ditert-butylpiperidin-3-one.

Molecular Properties

Compound Name1,4-ditert-butylpiperidin-3-one
PubChem CID3365305
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1,4-ditert-butylpiperidin-3-one
SMILESCC(C)(C)C1CCN(C(C)(C)C)CC1=O
InChIInChI=1S/C13H25NO/c1-12(2,3)10-7-8-14(9-11(10)15)13(4,5)6/h10H,7-9H2,1-6H3
InChIKeyYXADIADSSLHMPY-UHFFFAOYSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,4-ditert-butylpiperidin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-3-tert-butyl-1-methylpyrrolidin-2-one
CID 155363836
1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)
CID 165100869
5-tert-butyl-5-azaspiro[2.5]octan-8-amine
CID 160902227
1-(1-tert-butylpiperidin-4-yl)-4-methylazetidin-2-one
CID 135298818
(4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one
CID 90008465
4-tert-butyl-1-(4-ethylcyclohexyl)piperazin-2-one
CID 91510241
1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one
CID 59996923
1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 59776829
1,4-ditert-butyl-2,2,3-trideuteriopiperidine
CID 176728380
4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one
CID 23555130
2-[(4-tert-butylpiperazin-1-yl)methyl]cyclopentan-1-one
CID 62613226
1-(1-tert-butylpiperidin-4-yl)-4-hydroxypiperidin-2-one
CID 118531604

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylpiperidin-3-one?
The IUPAC name of 1,4-ditert-butylpiperidin-3-one (CID 3365305) is 1,4-ditert-butylpiperidin-3-one.
What is the SMILES notation for 1,4-ditert-butylpiperidin-3-one?
The canonical SMILES for 1,4-ditert-butylpiperidin-3-one is CC(C)(C)C1CCN(C(C)(C)C)CC1=O.
What is the InChIKey of 1,4-ditert-butylpiperidin-3-one?
The InChIKey is YXADIADSSLHMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-12(2,3)10-7-8-14(9-11(10)15)13(4,5)6/h10H,7-9H2,1-6H3.
What are the key properties of 1,4-ditert-butylpiperidin-3-one?
1,4-ditert-butylpiperidin-3-one has a molecular weight of 211.35 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylpiperidin-3-one is sourced from PubChem (CID 3365305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).