benzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

C15H20N2O2 — CID 45270919

IUPACbenzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN2CCC1CC2
InChIInChI=1S/C15H20N2O2/c18-15(19-12-13-4-2-1-3-5-13)17-11-10-16-8-6-14(17)7-9-16/h1-5,14H,6-12H2
InChIKeyWXMFGBWOMJJOIX-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.10
Rot. Bonds2

About benzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

benzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (PubChem CID 45270919) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is benzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
PubChem CID45270919
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namebenzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN2CCC1CC2
InChIInChI=1S/C15H20N2O2/c18-15(19-12-13-4-2-1-3-5-13)17-11-10-16-8-6-14(17)7-9-16/h1-5,14H,6-12H2
InChIKeyWXMFGBWOMJJOIX-UHFFFAOYSA-N
XLogP2.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The IUPAC name of benzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate (CID 45270919) is benzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate.
What is the SMILES notation for benzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The canonical SMILES for benzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is O=C(OCc1ccccc1)N1CCN2CCC1CC2.
What is the InChIKey of benzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
The InChIKey is WXMFGBWOMJJOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-15(19-12-13-4-2-1-3-5-13)17-11-10-16-8-6-14(17)7-9-16/h1-5,14H,6-12H2.
What are the key properties of benzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate?
benzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate is sourced from PubChem (CID 45270919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).