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'}

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

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Launch Full Analysis

Related Compounds

methyl (1R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 21119860
ethyl (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 139024699
methyl (1R,5S)-8-hexyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11276793
8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 67516294
8-O-tert-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate;8-O-tert-butyl 2-O-methyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 160509642
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
methyl (5R)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 98072614
methyl (1R,5S)-3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11426370
methyl 4,6,7,8,9,9a-hexahydro-3H-quinolizine-1-carboxylate
CID 71384885
9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
CID 152781245
methyl (4aR,7aS)-2-methyl-7-oxo-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-4-carboxylate
CID 101145399
methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
CID 130281891

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).