dibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate

C22H23NO4 — CID 58685878

IUPACdibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
SMILESO=C(OCc1ccccc1)C1CC2CCC1N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO4/c24-21(26-14-16-7-3-1-4-8-16)19-13-18-11-12-20(19)23(18)22(25)27-15-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2
InChIKeyOFORVHHFEUEQBN-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.92
Rot. Bonds5

About dibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate

dibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate (PubChem CID 58685878) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is dibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
PubChem CID58685878
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namedibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
SMILESO=C(OCc1ccccc1)C1CC2CCC1N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO4/c24-21(26-14-16-7-3-1-4-8-16)19-13-18-11-12-20(19)23(18)22(25)27-15-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2
InChIKeyOFORVHHFEUEQBN-UHFFFAOYSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The IUPAC name of dibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate (CID 58685878) is dibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate.
What is the SMILES notation for dibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The canonical SMILES for dibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate is O=C(OCc1ccccc1)C1CC2CCC1N2C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The InChIKey is OFORVHHFEUEQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c24-21(26-14-16-7-3-1-4-8-16)19-13-18-11-12-20(19)23(18)22(25)27-15-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2.
What are the key properties of dibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
dibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate is sourced from PubChem (CID 58685878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).