(1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione

C13H19NO2 — CID 162932408

IUPAC(1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione
SMILESC[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@@H](C1)N(C)C3=O
InChIInChI=1S/C13H19NO2/c1-7-3-8-5-12(15)10-6-9(8)11(4-7)14(2)13(10)16/h7-11H,3-6H2,1-2H3/t7-,8+,9-,10+,11-/m1/s1
InChIKeyOPWFBJMCPAILTJ-NZHYYXIDSA-N
MW221.30 g/mol
LogP1.47
Rot. Bonds

About (1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione

(1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione (PubChem CID 162932408) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione.

Molecular Properties

Compound Name(1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione
PubChem CID162932408
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione
SMILESC[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@@H](C1)N(C)C3=O
InChIInChI=1S/C13H19NO2/c1-7-3-8-5-12(15)10-6-9(8)11(4-7)14(2)13(10)16/h7-11H,3-6H2,1-2H3/t7-,8+,9-,10+,11-/m1/s1
InChIKeyOPWFBJMCPAILTJ-NZHYYXIDSA-N
XLogP1.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione?
The IUPAC name of (1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione (CID 162932408) is (1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione.
What is the SMILES notation for (1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione?
The canonical SMILES for (1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione is C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@@H](C1)N(C)C3=O.
What is the InChIKey of (1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione?
The InChIKey is OPWFBJMCPAILTJ-NZHYYXIDSA-N. The full InChI is InChI=1S/C13H19NO2/c1-7-3-8-5-12(15)10-6-9(8)11(4-7)14(2)13(10)16/h7-11H,3-6H2,1-2H3/t7-,8+,9-,10+,11-/m1/s1.
What are the key properties of (1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione?
(1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione has a molecular weight of 221.30 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione is sourced from PubChem (CID 162932408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).