2-tert-butyl-1-deuteriopiperidin-4-one

C9H17NO — CID 175791698

IUPAC2-tert-butyl-1-deuteriopiperidin-4-one
SMILES[2H]N1CCC(=O)CC1C(C)(C)C
InChIInChI=1S/C9H17NO/c1-9(2,3)8-6-7(11)4-5-10-8/h8,10H,4-6H2,1-3H3/i/hD
InChIKeyVIDDHEKVSHADET-DYCDLGHISA-N
MW156.25 g/mol
LogP1.35
Rot. Bonds

About 2-tert-butyl-1-deuteriopiperidin-4-one

2-tert-butyl-1-deuteriopiperidin-4-one (PubChem CID 175791698) has the molecular formula C9H17NO and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-tert-butyl-1-deuteriopiperidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-1-deuteriopiperidin-4-one
PubChem CID175791698
Molecular FormulaC9H17NO
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Name2-tert-butyl-1-deuteriopiperidin-4-one
SMILES[2H]N1CCC(=O)CC1C(C)(C)C
InChIInChI=1S/C9H17NO/c1-9(2,3)8-6-7(11)4-5-10-8/h8,10H,4-6H2,1-3H3/i/hD
InChIKeyVIDDHEKVSHADET-DYCDLGHISA-N
XLogP1.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-tert-butylpiperidin-4-one
CID 86332731
4-tert-butylcyclohexan-1-one
CID 7392
2-methylpropan-2-ol;piperidin-4-one;vanadium
CID 156834999
tert-butyl formate;2-methylpiperidin-4-one
CID 158709140
6-tert-butyl-1,3-diazinane-2,4-dione
CID 78207120
(3S)-3-trimethylsilylcyclopentan-1-one
CID 14001619
3-(2-hydroxypropan-2-yloxy)cyclopentan-1-one
CID 90844967
1,2-ditert-butylpiperidin-4-one
CID 158896835
4-tert-butyl-3-[ethyl(methyl)amino]cyclohexan-1-one
CID 165490743
ethane;3-methylcyclopentan-1-one
CID 142926670
2-[(1S)-1-hydroxy-1-phenylpropyl]piperidin-4-one
CID 69378819
(5S)-5-(2-hydroxypropan-2-yl)pyrrolidin-2-one
CID 55286707

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-deuteriopiperidin-4-one?
The IUPAC name of 2-tert-butyl-1-deuteriopiperidin-4-one (CID 175791698) is 2-tert-butyl-1-deuteriopiperidin-4-one.
What is the SMILES notation for 2-tert-butyl-1-deuteriopiperidin-4-one?
The canonical SMILES for 2-tert-butyl-1-deuteriopiperidin-4-one is [2H]N1CCC(=O)CC1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-deuteriopiperidin-4-one?
The InChIKey is VIDDHEKVSHADET-DYCDLGHISA-N. The full InChI is InChI=1S/C9H17NO/c1-9(2,3)8-6-7(11)4-5-10-8/h8,10H,4-6H2,1-3H3/i/hD.
What are the key properties of 2-tert-butyl-1-deuteriopiperidin-4-one?
2-tert-butyl-1-deuteriopiperidin-4-one has a molecular weight of 156.25 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-deuteriopiperidin-4-one is sourced from PubChem (CID 175791698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).