(1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C17H25NO2S — CID 50904040

IUPAC(1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C17H25NO2S/c1-16(2)9-15-10-17(3,12-16)13-18(15)21(19,20)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyNQDOMBRQXKSSNQ-WBVHZDCISA-N
MW307.46 g/mol
LogP3.42
Rot. Bonds3

About (1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

(1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 50904040) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID50904040
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C17H25NO2S/c1-16(2)9-15-10-17(3,12-16)13-18(15)21(19,20)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyNQDOMBRQXKSSNQ-WBVHZDCISA-N
XLogP3.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 50904040) is (1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is CC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of (1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is NQDOMBRQXKSSNQ-WBVHZDCISA-N. The full InChI is InChI=1S/C17H25NO2S/c1-16(2)9-15-10-17(3,12-16)13-18(15)21(19,20)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of (1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
(1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 307.46 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 50904040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).