(2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

C14H19NO6S — CID 15404531

IUPAC(2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)ON1C(=O)CCC1=O)C(=O)C2
InChIInChI=1S/C14H19NO6S/c1-13(2)9-5-6-14(13,10(16)7-9)8-22(19,20)21-15-11(17)3-4-12(15)18/h9H,3-8H2,1-2H3/t9-,14-/m0/s1
InChIKeyQVCXHENTVHRSEB-XPTSAGLGSA-N
MW329.37 g/mol
LogP0.79
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

(2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (PubChem CID 15404531) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
PubChem CID15404531
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)ON1C(=O)CCC1=O)C(=O)C2
InChIInChI=1S/C14H19NO6S/c1-13(2)9-5-6-14(13,10(16)7-9)8-22(19,20)21-15-11(17)3-4-12(15)18/h9H,3-8H2,1-2H3/t9-,14-/m0/s1
InChIKeyQVCXHENTVHRSEB-XPTSAGLGSA-N
XLogP0.79
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 89006828
piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139462769
(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 91603139
CID 53427530
CID 53427530
[(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
[[(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
CID 175872146
CID 175872146
[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
(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570
(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 118409340
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (CID 15404531) is (2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)ON1C(=O)CCC1=O)C(=O)C2.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The InChIKey is QVCXHENTVHRSEB-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-13(2)9-5-6-14(13,10(16)7-9)8-22(19,20)21-15-11(17)3-4-12(15)18/h9H,3-8H2,1-2H3/t9-,14-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
(2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate has a molecular weight of 329.37 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is sourced from PubChem (CID 15404531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).