tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane

C11H23N3O2 — CID 130276490

IUPACtert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane
SMILESC1CN2CCN1CC2.CC(C)(C)OC(N)=O
InChIInChI=1S/C6H12N2.C5H11NO2/c1-2-8-5-3-7(1)4-6-8;1-5(2,3)8-4(6)7/h1-6H2;1-3H3,(H2,6,7)
InChIKeyWKWYBVNHCNUFGI-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.50
Rot. Bonds

About tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane

tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane (PubChem CID 130276490) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Nametert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane
PubChem CID130276490
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Nametert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane
SMILESC1CN2CCN1CC2.CC(C)(C)OC(N)=O
InChIInChI=1S/C6H12N2.C5H11NO2/c1-2-8-5-3-7(1)4-6-8;1-5(2,3)8-4(6)7/h1-6H2;1-3H3,(H2,6,7)
InChIKeyWKWYBVNHCNUFGI-UHFFFAOYSA-N
XLogP0.50
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane?
The IUPAC name of tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane (CID 130276490) is tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane.
What is the SMILES notation for tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane?
The canonical SMILES for tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane is C1CN2CCN1CC2.CC(C)(C)OC(N)=O.
What is the InChIKey of tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane?
The InChIKey is WKWYBVNHCNUFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C5H11NO2/c1-2-8-5-3-7(1)4-6-8;1-5(2,3)8-4(6)7/h1-6H2;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane?
tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane has a molecular weight of 229.32 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;1,4-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 130276490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).