[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine

C14H26N2O4S — CID 12740712

IUPAC[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
SMILESC1CNCCN1.CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2
InChIInChI=1S/C10H16O4S.C4H10N2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-2-6-4-3-5-1/h7H,3-6H2,1-2H3,(H,12,13,14);5-6H,1-4H2/t7-,10-;/m1./s1
InChIKeyJSAZTUYNZHDFNH-YZUKSGEXSA-N
MW318.44 g/mol
LogP0.45
Rot. Bonds2

About [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine

[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine (PubChem CID 12740712) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine.

Molecular Properties

Compound Name[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
PubChem CID12740712
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
SMILESC1CNCCN1.CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2
InChIInChI=1S/C10H16O4S.C4H10N2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-2-6-4-3-5-1/h7H,3-6H2,1-2H3,(H,12,13,14);5-6H,1-4H2/t7-,10-;/m1./s1
InChIKeyJSAZTUYNZHDFNH-YZUKSGEXSA-N
XLogP0.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine with MolForge

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Related Compounds

bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione
CID 87495462
[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine
CID 163685318
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;piperazine
CID 25085712
bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid
CID 87999646
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;N-hydroxyformamide
CID 159737319
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol
CID 87205898
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl(triphenyl)-λ4-sulfane
CID 174661035
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 158272056
(7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 87760228

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine?
The IUPAC name of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine (CID 12740712) is [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine.
What is the SMILES notation for [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine?
The canonical SMILES for [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine is C1CNCCN1.CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.
What is the InChIKey of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine?
The InChIKey is JSAZTUYNZHDFNH-YZUKSGEXSA-N. The full InChI is InChI=1S/C10H16O4S.C4H10N2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-2-6-4-3-5-1/h7H,3-6H2,1-2H3,(H,12,13,14);5-6H,1-4H2/t7-,10-;/m1./s1.
What are the key properties of [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine?
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine has a molecular weight of 318.44 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine is sourced from PubChem (CID 12740712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).