1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine

C15H27NO2S — CID 162624348

IUPAC1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine
SMILESCC1(C)[C@H]2CC[C@@H](CS(=O)(=O)N3CCCCC3)[C@@H]1C2
InChIInChI=1S/C15H27NO2S/c1-15(2)13-7-6-12(14(15)10-13)11-19(17,18)16-8-4-3-5-9-16/h12-14H,3-11H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyDOYCPHNOTQVJEF-IHRRRGAJSA-N
MW285.45 g/mol
LogP2.87
Rot. Bonds3

About 1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine

1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine (PubChem CID 162624348) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine.

Molecular Properties

Compound Name1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine
PubChem CID162624348
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine
SMILESCC1(C)[C@H]2CC[C@@H](CS(=O)(=O)N3CCCCC3)[C@@H]1C2
InChIInChI=1S/C15H27NO2S/c1-15(2)13-7-6-12(14(15)10-13)11-19(17,18)16-8-4-3-5-9-16/h12-14H,3-11H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyDOYCPHNOTQVJEF-IHRRRGAJSA-N
XLogP2.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine?
The IUPAC name of 1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine (CID 162624348) is 1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine.
What is the SMILES notation for 1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine?
The canonical SMILES for 1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine is CC1(C)[C@H]2CC[C@@H](CS(=O)(=O)N3CCCCC3)[C@@H]1C2.
What is the InChIKey of 1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine?
The InChIKey is DOYCPHNOTQVJEF-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-15(2)13-7-6-12(14(15)10-13)11-19(17,18)16-8-4-3-5-9-16/h12-14H,3-11H2,1-2H3/t12-,13-,14-/m0/s1.
What are the key properties of 1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine?
1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine has a molecular weight of 285.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylsulfonyl]piperidine is sourced from PubChem (CID 162624348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).