(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate

C11H21NO3S — CID 85361455

IUPAC(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate
SMILESCC(C)N1C2CCC1CC(OS(C)(=O)=O)C2
InChIInChI=1S/C11H21NO3S/c1-8(2)12-9-4-5-10(12)7-11(6-9)15-16(3,13)14/h8-11H,4-7H2,1-3H3
InChIKeyZFPOYHFYLSPHJZ-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.37
Rot. Bonds3

About (8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate

(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate (PubChem CID 85361455) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is (8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate.

Molecular Properties

Compound Name(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate
PubChem CID85361455
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate
SMILESCC(C)N1C2CCC1CC(OS(C)(=O)=O)C2
InChIInChI=1S/C11H21NO3S/c1-8(2)12-9-4-5-10(12)7-11(6-9)15-16(3,13)14/h8-11H,4-7H2,1-3H3
InChIKeyZFPOYHFYLSPHJZ-UHFFFAOYSA-N
XLogP1.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate?
The IUPAC name of (8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate (CID 85361455) is (8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate.
What is the SMILES notation for (8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate?
The canonical SMILES for (8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate is CC(C)N1C2CCC1CC(OS(C)(=O)=O)C2.
What is the InChIKey of (8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate?
The InChIKey is ZFPOYHFYLSPHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(2)12-9-4-5-10(12)7-11(6-9)15-16(3,13)14/h8-11H,4-7H2,1-3H3.
What are the key properties of (8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate?
(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate has a molecular weight of 247.36 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl) methanesulfonate is sourced from PubChem (CID 85361455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).