1,4-ditert-butyl-2,2,3-trideuteriopiperidine

C13H27N — CID 176728380

IUPAC1,4-ditert-butyl-2,2,3-trideuteriopiperidine
SMILES[2H]C1C(C(C)(C)C)CCN(C(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C13H27N/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6/h11H,7-10H2,1-6H3/i7D,9D2
InChIKeyDAZLXPUSMBNBGA-JGCKBPKKSA-N
MW200.38 g/mol
LogP3.54
Rot. Bonds

About 1,4-ditert-butyl-2,2,3-trideuteriopiperidine

1,4-ditert-butyl-2,2,3-trideuteriopiperidine (PubChem CID 176728380) has the molecular formula C13H27N and a molecular weight of 200.38 g/mol. Its IUPAC name is 1,4-ditert-butyl-2,2,3-trideuteriopiperidine.

Molecular Properties

Compound Name1,4-ditert-butyl-2,2,3-trideuteriopiperidine
PubChem CID176728380
Molecular FormulaC13H27N
Molecular Weight200.38 g/mol
Exact Mass200.23
IUPAC Name1,4-ditert-butyl-2,2,3-trideuteriopiperidine
SMILES[2H]C1C(C(C)(C)C)CCN(C(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C13H27N/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6/h11H,7-10H2,1-6H3/i7D,9D2
InChIKeyDAZLXPUSMBNBGA-JGCKBPKKSA-N
XLogP3.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)
CID 165100869
1,4-ditert-butyl-2,2,6,6-tetradeuteriopiperidine
CID 153470715
4-tert-butyl-1-(2,3,3-trimethylbutan-2-yl)piperidine
CID 58465365
1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane
CID 159756767
2-[(3R)-1-tert-butylpyrrolidin-3-yl]propan-2-ol
CID 177116525
1,4-ditert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazine
CID 172546515
4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine
CID 156551026
1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]piperazine
CID 134335583
1-tert-butyl-2,2,3,3-tetradeuteriopyrrolidine
CID 140872224
3-tert-butyl-1-[5-(1-tert-butylazetidin-3-yl)-2,5-dimethylhexan-2-yl]pyrrolidine
CID 126725527
1-tert-butyl-2,2,3,3-tetradeuterio-4-propan-2-ylpiperazine
CID 177304576
1,3-ditert-butylpiperidine;methane
CID 157116364

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2,2,3-trideuteriopiperidine?
The IUPAC name of 1,4-ditert-butyl-2,2,3-trideuteriopiperidine (CID 176728380) is 1,4-ditert-butyl-2,2,3-trideuteriopiperidine.
What is the SMILES notation for 1,4-ditert-butyl-2,2,3-trideuteriopiperidine?
The canonical SMILES for 1,4-ditert-butyl-2,2,3-trideuteriopiperidine is [2H]C1C(C(C)(C)C)CCN(C(C)(C)C)C1([2H])[2H].
What is the InChIKey of 1,4-ditert-butyl-2,2,3-trideuteriopiperidine?
The InChIKey is DAZLXPUSMBNBGA-JGCKBPKKSA-N. The full InChI is InChI=1S/C13H27N/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6/h11H,7-10H2,1-6H3/i7D,9D2.
What are the key properties of 1,4-ditert-butyl-2,2,3-trideuteriopiperidine?
1,4-ditert-butyl-2,2,3-trideuteriopiperidine has a molecular weight of 200.38 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2,2,3-trideuteriopiperidine is sourced from PubChem (CID 176728380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).