diethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate

C14H19NO4 — CID 101088353

IUPACdiethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2C=CC=C[C@H]1N2C(=O)OCC
InChIInChI=1S/C14H19NO4/c1-3-18-13(16)11-9-10-7-5-6-8-12(11)15(10)14(17)19-4-2/h5-8,10-12H,3-4,9H2,1-2H3/t10-,11-,12+/m0/s1
InChIKeyKWJFIVPXHJKTCQ-SDDRHHMPSA-N
MW265.31 g/mol
LogP1.89
Rot. Bonds3

About diethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate

diethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate (PubChem CID 101088353) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is diethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate
PubChem CID101088353
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namediethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2C=CC=C[C@H]1N2C(=O)OCC
InChIInChI=1S/C14H19NO4/c1-3-18-13(16)11-9-10-7-5-6-8-12(11)15(10)14(17)19-4-2/h5-8,10-12H,3-4,9H2,1-2H3/t10-,11-,12+/m0/s1
InChIKeyKWJFIVPXHJKTCQ-SDDRHHMPSA-N
XLogP1.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate?
The IUPAC name of diethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate (CID 101088353) is diethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate.
What is the SMILES notation for diethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate?
The canonical SMILES for diethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate is CCOC(=O)[C@H]1C[C@@H]2C=CC=C[C@H]1N2C(=O)OCC.
What is the InChIKey of diethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate?
The InChIKey is KWJFIVPXHJKTCQ-SDDRHHMPSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-18-13(16)11-9-10-7-5-6-8-12(11)15(10)14(17)19-4-2/h5-8,10-12H,3-4,9H2,1-2H3/t10-,11-,12+/m0/s1.
What are the key properties of diethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate?
diethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,6R,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate is sourced from PubChem (CID 101088353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).