(1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C13H15NO4S — CID 98104696

IUPAC(1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1[C@@H]1CCS(=O)(=O)C1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C13H15NO4S/c15-12-10-7-1-2-8(5-7)11(10)13(16)14(12)9-3-4-19(17,18)6-9/h1-2,7-11H,3-6H2/t7-,8-,9+,10-,11+/m0/s1
InChIKeyLFQGTPUPHNZRTJ-QUARPLMYSA-N
MW281.33 g/mol
LogP-0.02
Rot. Bonds1

About (1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98104696) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98104696
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1[C@@H]1CCS(=O)(=O)C1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C13H15NO4S/c15-12-10-7-1-2-8(5-7)11(10)13(16)14(12)9-3-4-19(17,18)6-9/h1-2,7-11H,3-6H2/t7-,8-,9+,10-,11+/m0/s1
InChIKeyLFQGTPUPHNZRTJ-QUARPLMYSA-N
XLogP-0.02
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

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(1R,2R,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124784947
(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
1-(1,1-dioxothiolan-3-yl)imidazolidine-2,4,5-trione
CID 43131900
(4-chlorophenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 98278968
(1R,2R,6R,7R)-4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124776064
1-(1,1-dioxothiolan-3-yl)-4-hydroxypiperidin-2-one
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(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98104696) is (1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1[C@@H]1CCS(=O)(=O)C1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LFQGTPUPHNZRTJ-QUARPLMYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-12-10-7-1-2-8(5-7)11(10)13(16)14(12)9-3-4-19(17,18)6-9/h1-2,7-11H,3-6H2/t7-,8-,9+,10-,11+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 281.33 g/mol, XLogP of -0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98104696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).