(1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane

C9H18N2O2S — CID 170241813

IUPAC(1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCN1C[C@H]2CC[C@@](CS(C)(=O)=O)(C1)N2
InChIInChI=1S/C9H18N2O2S/c1-11-5-8-3-4-9(6-11,10-8)7-14(2,12)13/h8,10H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyINTBKBTYFHARTN-BDAKNGLRSA-N
MW218.32 g/mol
LogP-0.53
Rot. Bonds2

About (1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane

(1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 170241813) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is (1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID170241813
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name(1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCN1C[C@H]2CC[C@@](CS(C)(=O)=O)(C1)N2
InChIInChI=1S/C9H18N2O2S/c1-11-5-8-3-4-9(6-11,10-8)7-14(2,12)13/h8,10H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyINTBKBTYFHARTN-BDAKNGLRSA-N
XLogP-0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane (CID 170241813) is (1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane is CN1C[C@H]2CC[C@@](CS(C)(=O)=O)(C1)N2.
What is the InChIKey of (1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is INTBKBTYFHARTN-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-11-5-8-3-4-9(6-11,10-8)7-14(2,12)13/h8,10H,3-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane?
(1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 218.32 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-methyl-1-(methylsulfonylmethyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 170241813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).