(1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

C9H9NO3 — CID 58279937

IUPAC(1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESO=C1NC(=O)[C@H]2[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@H]12
InChIInChI=1S/C9H9NO3/c11-8-4-2-1-3(7-6(2)13-7)5(4)9(12)10-8/h2-7H,1H2,(H,10,11,12)/t2-,3+,4+,5-,6-,7+
InChIKeyUJXPPCDJYRWSLC-GIDHVPLMSA-N
MW179.17 g/mol
LogP-0.71
Rot. Bonds

About (1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

(1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (PubChem CID 58279937) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is (1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
PubChem CID58279937
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name(1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESO=C1NC(=O)[C@H]2[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@H]12
InChIInChI=1S/C9H9NO3/c11-8-4-2-1-3(7-6(2)13-7)5(4)9(12)10-8/h2-7H,1H2,(H,10,11,12)/t2-,3+,4+,5-,6-,7+
InChIKeyUJXPPCDJYRWSLC-GIDHVPLMSA-N
XLogP-0.71
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (CID 58279937) is (1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is O=C1NC(=O)[C@H]2[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@H]12.
What is the InChIKey of (1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The InChIKey is UJXPPCDJYRWSLC-GIDHVPLMSA-N. The full InChI is InChI=1S/C9H9NO3/c11-8-4-2-1-3(7-6(2)13-7)5(4)9(12)10-8/h2-7H,1H2,(H,10,11,12)/t2-,3+,4+,5-,6-,7+.
What are the key properties of (1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
(1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione has a molecular weight of 179.17 g/mol, XLogP of -0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8R,10S)-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 58279937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).