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

C11H20N2O2 — CID 126759795

IUPACtert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCN1CC2CC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-8-5-9(13)7-12(4)6-8/h8-9H,5-7H2,1-4H3
InChIKeyLCKDDWMSTLLWAT-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.31
Rot. Bonds

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

tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 126759795) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID126759795
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCN1CC2CC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-8-5-9(13)7-12(4)6-8/h8-9H,5-7H2,1-4H3
InChIKeyLCKDDWMSTLLWAT-UHFFFAOYSA-N
XLogP1.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl 3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121568
tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 69445076
tert-butyl 3-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121258
tert-butyl 3-(3-amino-3-oxopropyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172509668
tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 102218592
tert-butyl 3-(2-methylsulfanyloxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166152295
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 126759795) is tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CN1CC2CC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is LCKDDWMSTLLWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-8-5-9(13)7-12(4)6-8/h8-9H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 126759795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).