1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane

C13H25NO2S — CID 59783489

IUPAC1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C12CC1CN(S(=O)(=O)C(C)(C)C)C2
InChIInChI=1S/C13H25NO2S/c1-11(2,3)13-7-10(13)8-14(9-13)17(15,16)12(4,5)6/h10H,7-9H2,1-6H3
InChIKeyNNRDSKUXIARWPH-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.48
Rot. Bonds1

About 1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane

1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane (PubChem CID 59783489) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane
PubChem CID59783489
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C12CC1CN(S(=O)(=O)C(C)(C)C)C2
InChIInChI=1S/C13H25NO2S/c1-11(2,3)13-7-10(13)8-14(9-13)17(15,16)12(4,5)6/h10H,7-9H2,1-6H3
InChIKeyNNRDSKUXIARWPH-UHFFFAOYSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(cyclopropylmethyl)tetrahydro-1H-pyrrol-3-yl]-1-(methylsulfonyl)piperidine
CID 91921442
4-Tert-butyl-1-tert-butylsulfonylpiperidine
CID 20657894
4-(1-Methylcyclopropyl)-1-methylsulfonylpiperidine
CID 58054117
1-Cyclopropylsulfonyl-3-(2,2-dimethylpropyl)piperidine
CID 58116671
4-Tert-butyl-1-cyclopentylsulfonylpiperidine
CID 58395274
3-Methyl-1-[(1-propan-2-ylcyclopropyl)methylsulfonyl]pyrrolidine
CID 58584496
2-Ethyl-1-[(1-propan-2-ylcyclopropyl)methylsulfonyl]pyrrolidine
CID 58584561
4-Tert-butyl-1-cyclopropylsulfonylpiperidine
CID 59732265
1-Cyclopropylsulfonyl-3-propan-2-ylpiperidine
CID 59815636
3-Tert-butyl-1-tert-butylsulfonylpyrrolidine
CID 59831550
4,5-Ditert-butyl-2-propyl-1,2-thiazolidine 1,1-dioxide
CID 59996874
4,5-Ditert-butyl-2-propylthiazinane 1,1-dioxide
CID 59996921

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane (CID 59783489) is 1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane is CC(C)(C)C12CC1CN(S(=O)(=O)C(C)(C)C)C2.
What is the InChIKey of 1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is NNRDSKUXIARWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-11(2,3)13-7-10(13)8-14(9-13)17(15,16)12(4,5)6/h10H,7-9H2,1-6H3.
What are the key properties of 1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane?
1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 259.41 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-tert-butylsulfonyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 59783489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).