diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate

C13H16N2O6 — CID 139205973

IUPACdiethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate
SMILESCCOC(=O)C1=NO[C@H]2[C@@H]3ON=C(C(=O)OCC)[C@@H]3C[C@@H]12
InChIInChI=1S/C13H16N2O6/c1-3-18-12(16)8-6-5-7-9(13(17)19-4-2)15-21-11(7)10(6)20-14-8/h6-7,10-11H,3-5H2,1-2H3/t6-,7-,10+,11+/m0/s1
InChIKeyOAPMIGKWNFHUMK-JRPBRRGXSA-N
MW296.28 g/mol
LogP0.26
Rot. Bonds4

About diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate

diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate (PubChem CID 139205973) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate
PubChem CID139205973
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Namediethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate
SMILESCCOC(=O)C1=NO[C@H]2[C@@H]3ON=C(C(=O)OCC)[C@@H]3C[C@@H]12
InChIInChI=1S/C13H16N2O6/c1-3-18-12(16)8-6-5-7-9(13(17)19-4-2)15-21-11(7)10(6)20-14-8/h6-7,10-11H,3-5H2,1-2H3/t6-,7-,10+,11+/m0/s1
InChIKeyOAPMIGKWNFHUMK-JRPBRRGXSA-N
XLogP0.26
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate?
The IUPAC name of diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate (CID 139205973) is diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate.
What is the SMILES notation for diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate?
The canonical SMILES for diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate is CCOC(=O)C1=NO[C@H]2[C@@H]3ON=C(C(=O)OCC)[C@@H]3C[C@@H]12.
What is the InChIKey of diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate?
The InChIKey is OAPMIGKWNFHUMK-JRPBRRGXSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-3-18-12(16)8-6-5-7-9(13(17)19-4-2)15-21-11(7)10(6)20-14-8/h6-7,10-11H,3-5H2,1-2H3/t6-,7-,10+,11+/m0/s1.
What are the key properties of diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate?
diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate has a molecular weight of 296.28 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate is sourced from PubChem (CID 139205973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).