tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride

C11H21ClN2O2 — CID 69444582

IUPACtert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2CCC1CN2.Cl
InChIInChI=1S/C11H20N2O2.ClH/c1-11(2,3)15-10(14)13-7-8-4-5-9(13)6-12-8;/h8-9,12H,4-7H2,1-3H3;1H
InChIKeyLWGQWSDLRMTPCC-UHFFFAOYSA-N
MW248.75 g/mol
LogP1.78
Rot. Bonds

About tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride

tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride (PubChem CID 69444582) has the molecular formula C11H21ClN2O2 and a molecular weight of 248.75 g/mol. Its IUPAC name is tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride
PubChem CID69444582
Molecular FormulaC11H21ClN2O2
Molecular Weight248.75 g/mol
Exact Mass248.13
IUPAC Nametert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2CCC1CN2.Cl
InChIInChI=1S/C11H20N2O2.ClH/c1-11(2,3)15-10(14)13-7-8-4-5-9(13)6-12-8;/h8-9,12H,4-7H2,1-3H3;1H
InChIKeyLWGQWSDLRMTPCC-UHFFFAOYSA-N
XLogP1.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride (CID 69444582) is tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CC2CCC1CN2.Cl.
What is the InChIKey of tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride?
The InChIKey is LWGQWSDLRMTPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.ClH/c1-11(2,3)15-10(14)13-7-8-4-5-9(13)6-12-8;/h8-9,12H,4-7H2,1-3H3;1H.
What are the key properties of tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride?
tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride has a molecular weight of 248.75 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;hydrochloride is sourced from PubChem (CID 69444582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).