[2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C20H27NO6S — CID 89006828

IUPAC[2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(C)=C1C(=O)N(OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)C(=O)C1=C(C)C
InChIInChI=1S/C20H27NO6S/c1-11(2)15-16(12(3)4)18(24)21(17(15)23)27-28(25,26)10-20-8-7-13(9-14(20)22)19(20,5)6/h13H,7-10H2,1-6H3
InChIKeyBONKLIGBDOTHEC-UHFFFAOYSA-N
MW409.50 g/mol
LogP2.68
Rot. Bonds4

About [2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 89006828) has the molecular formula C20H27NO6S and a molecular weight of 409.50 g/mol. Its IUPAC name is [2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID89006828
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name[2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(C)=C1C(=O)N(OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)C(=O)C1=C(C)C
InChIInChI=1S/C20H27NO6S/c1-11(2)15-16(12(3)4)18(24)21(17(15)23)27-28(25,26)10-20-8-7-13(9-14(20)22)19(20,5)6/h13H,7-10H2,1-6H3
InChIKeyBONKLIGBDOTHEC-UHFFFAOYSA-N
XLogP2.68
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 15404531
(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 91603139
[(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
piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139462769
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
[methoxy(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139975023
[6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 89182041
CID 175872146
CID 175872146
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl (2S)-2-aminobutanoate
CID 174798881
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219

Frequently Asked Questions

What is the IUPAC name of [2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [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) is [2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC(C)=C1C(=O)N(OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)C(=O)C1=C(C)C.
What is the InChIKey of [2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is BONKLIGBDOTHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6S/c1-11(2)15-16(12(3)4)18(24)21(17(15)23)27-28(25,26)10-20-8-7-13(9-14(20)22)19(20,5)6/h13H,7-10H2,1-6H3.
What are the key properties of [2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 409.50 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 89006828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).