4,4-ditert-butyl-1-methylsulfonylpiperidine

C14H29NO2S — CID 59391776

IUPAC4,4-ditert-butyl-1-methylsulfonylpiperidine
SMILESCC(C)(C)C1(C(C)(C)C)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H29NO2S/c1-12(2,3)14(13(4,5)6)8-10-15(11-9-14)18(7,16)17/h8-11H2,1-7H3
InChIKeyXTMBCUZSXDPUNE-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.12
Rot. Bonds1

About 4,4-ditert-butyl-1-methylsulfonylpiperidine

4,4-ditert-butyl-1-methylsulfonylpiperidine (PubChem CID 59391776) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is 4,4-ditert-butyl-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4,4-ditert-butyl-1-methylsulfonylpiperidine
PubChem CID59391776
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name4,4-ditert-butyl-1-methylsulfonylpiperidine
SMILESCC(C)(C)C1(C(C)(C)C)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H29NO2S/c1-12(2,3)14(13(4,5)6)8-10-15(11-9-14)18(7,16)17/h8-11H2,1-7H3
InChIKeyXTMBCUZSXDPUNE-UHFFFAOYSA-N
XLogP3.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-ditert-butyl-1-methylsulfonylpiperidine?
The IUPAC name of 4,4-ditert-butyl-1-methylsulfonylpiperidine (CID 59391776) is 4,4-ditert-butyl-1-methylsulfonylpiperidine.
What is the SMILES notation for 4,4-ditert-butyl-1-methylsulfonylpiperidine?
The canonical SMILES for 4,4-ditert-butyl-1-methylsulfonylpiperidine is CC(C)(C)C1(C(C)(C)C)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4,4-ditert-butyl-1-methylsulfonylpiperidine?
The InChIKey is XTMBCUZSXDPUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-12(2,3)14(13(4,5)6)8-10-15(11-9-14)18(7,16)17/h8-11H2,1-7H3.
What are the key properties of 4,4-ditert-butyl-1-methylsulfonylpiperidine?
4,4-ditert-butyl-1-methylsulfonylpiperidine has a molecular weight of 275.46 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-ditert-butyl-1-methylsulfonylpiperidine is sourced from PubChem (CID 59391776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).