tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C10H18N2O2 — CID 66676870

IUPACtert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CNCC1C2
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-7-4-8(12)6-11-5-7/h7-8,11H,4-6H2,1-3H3
InChIKeyOUFBVDKNEWUFHP-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.97
Rot. Bonds

About tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 66676870) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID66676870
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CNCC1C2
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-7-4-8(12)6-11-5-7/h7-8,11H,4-6H2,1-3H3
InChIKeyOUFBVDKNEWUFHP-UHFFFAOYSA-N
XLogP0.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 66676870) is tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CNCC1C2.
What is the InChIKey of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is OUFBVDKNEWUFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-7-4-8(12)6-11-5-7/h7-8,11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 198.27 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 66676870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).