methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C11H19NO5S — CID 91873527

IUPACmethanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=CC[C@H]2CC[C@H]1N2C.CS(=O)(=O)O
InChIInChI=1S/C10H15NO2.CH4O3S/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7;1-5(2,3)4/h5,7,9H,3-4,6H2,1-2H3;1H3,(H,2,3,4)/t7-,9+;/m0./s1
InChIKeyYGKWXYGEZHGALW-DKXTVVGFSA-N
MW277.34 g/mol
LogP0.46
Rot. Bonds1

About methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 91873527) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID91873527
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Namemethanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=CC[C@H]2CC[C@H]1N2C.CS(=O)(=O)O
InChIInChI=1S/C10H15NO2.CH4O3S/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7;1-5(2,3)4/h5,7,9H,3-4,6H2,1-2H3;1H3,(H,2,3,4)/t7-,9+;/m0./s1
InChIKeyYGKWXYGEZHGALW-DKXTVVGFSA-N
XLogP0.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 91873527) is methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=CC[C@H]2CC[C@H]1N2C.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is YGKWXYGEZHGALW-DKXTVVGFSA-N. The full InChI is InChI=1S/C10H15NO2.CH4O3S/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7;1-5(2,3)4/h5,7,9H,3-4,6H2,1-2H3;1H3,(H,2,3,4)/t7-,9+;/m0./s1.
What are the key properties of methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 277.34 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 91873527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).