4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine

C13H25NO2S — CID 170685638

IUPAC4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine
SMILESCC(C)(C)C1CCN(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C13H25NO2S/c1-13(2,3)12-6-8-14(9-7-12)17(15,16)10-11-4-5-11/h11-12H,4-10H2,1-3H3
InChIKeyAIHRQGRJHHUIQG-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.48
Rot. Bonds3

About 4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine

4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine (PubChem CID 170685638) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine
PubChem CID170685638
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine
SMILESCC(C)(C)C1CCN(S(=O)(=O)CC2CC2)CC1
InChIInChI=1S/C13H25NO2S/c1-13(2,3)12-6-8-14(9-7-12)17(15,16)10-11-4-5-11/h11-12H,4-10H2,1-3H3
InChIKeyAIHRQGRJHHUIQG-UHFFFAOYSA-N
XLogP2.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine?
The IUPAC name of 4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine (CID 170685638) is 4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine.
What is the SMILES notation for 4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine?
The canonical SMILES for 4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine is CC(C)(C)C1CCN(S(=O)(=O)CC2CC2)CC1.
What is the InChIKey of 4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine?
The InChIKey is AIHRQGRJHHUIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-13(2,3)12-6-8-14(9-7-12)17(15,16)10-11-4-5-11/h11-12H,4-10H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine?
4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine has a molecular weight of 259.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(cyclopropylmethylsulfonyl)piperidine is sourced from PubChem (CID 170685638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).