methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate

C12H20N2O4S — CID 74973292

IUPACmethyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate
SMILESCOC(N)=NS(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C12H20N2O4S/c1-11(2)8-4-5-12(11,9(15)6-8)7-19(16,17)14-10(13)18-3/h8H,4-7H2,1-3H3,(H2,13,14)
InChIKeyAKGIOJYQCZGQAW-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.67
Rot. Bonds3

About methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate

methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate (PubChem CID 74973292) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate
PubChem CID74973292
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Namemethyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate
SMILESCOC(N)=NS(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C12H20N2O4S/c1-11(2)8-4-5-12(11,9(15)6-8)7-19(16,17)14-10(13)18-3/h8H,4-7H2,1-3H3,(H2,13,14)
InChIKeyAKGIOJYQCZGQAW-UHFFFAOYSA-N
XLogP0.67
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[(3E)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxyimino]butan-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 20811032
bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)
CID 139195210
CID 53427530
CID 53427530
(1S)-1-[(2-hydroxyoxaziridin-3-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 91476329
[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy-diethylstannyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 124629749
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
(1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 102524535
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;N-hydroxyformamide
CID 159737319
[methoxy(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139975023
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930
(2R)-2-[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]-3-methylbutanamide
CID 100909941
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate?
The IUPAC name of methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate (CID 74973292) is methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate.
What is the SMILES notation for methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate?
The canonical SMILES for methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate is COC(N)=NS(=O)(=O)CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate?
The InChIKey is AKGIOJYQCZGQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-11(2)8-4-5-12(11,9(15)6-8)7-19(16,17)14-10(13)18-3/h8H,4-7H2,1-3H3,(H2,13,14).
What are the key properties of methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate?
methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate has a molecular weight of 288.37 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]carbamimidate is sourced from PubChem (CID 74973292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).