dimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate

C15H18N2O5 — CID 22295181

IUPACdimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate
SMILESCCO[C@@]1(C(=O)OC)NN=C(C(=O)OC)[C@]23C=CC=C[C@@]21C3
InChIInChI=1S/C15H18N2O5/c1-4-22-15(12(19)21-3)14-8-6-5-7-13(14,9-14)10(16-17-15)11(18)20-2/h5-8,17H,4,9H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyWKHZMBSOPVEKHZ-RBSFLKMASA-N
MW306.32 g/mol
LogP0.53
Rot. Bonds4

About dimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate

dimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate (PubChem CID 22295181) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is dimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate
PubChem CID22295181
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Namedimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate
SMILESCCO[C@@]1(C(=O)OC)NN=C(C(=O)OC)[C@]23C=CC=C[C@@]21C3
InChIInChI=1S/C15H18N2O5/c1-4-22-15(12(19)21-3)14-8-6-5-7-13(14,9-14)10(16-17-15)11(18)20-2/h5-8,17H,4,9H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyWKHZMBSOPVEKHZ-RBSFLKMASA-N
XLogP0.53
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate?
The IUPAC name of dimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate (CID 22295181) is dimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate is CCO[C@@]1(C(=O)OC)NN=C(C(=O)OC)[C@]23C=CC=C[C@@]21C3.
What is the InChIKey of dimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate?
The InChIKey is WKHZMBSOPVEKHZ-RBSFLKMASA-N. The full InChI is InChI=1S/C15H18N2O5/c1-4-22-15(12(19)21-3)14-8-6-5-7-13(14,9-14)10(16-17-15)11(18)20-2/h5-8,17H,4,9H2,1-3H3/t13-,14-,15-/m1/s1.
What are the key properties of dimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate?
dimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate has a molecular weight of 306.32 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5S,6S)-5-ethoxy-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate is sourced from PubChem (CID 22295181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).