tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C13H23N3O2 — CID 156697015

IUPACtert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(C1CNC1)C2
InChIInChI=1S/C13H23N3O2/c1-13(2,3)18-12(17)16-9-4-10(16)8-15(7-9)11-5-14-6-11/h9-11,14H,4-8H2,1-3H3
InChIKeyJJHOVVTTZHBLDL-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.65
Rot. Bonds1

About tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 156697015) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID156697015
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nametert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(C1CNC1)C2
InChIInChI=1S/C13H23N3O2/c1-13(2,3)18-12(17)16-9-4-10(16)8-15(7-9)11-5-14-6-11/h9-11,14H,4-8H2,1-3H3
InChIKeyJJHOVVTTZHBLDL-UHFFFAOYSA-N
XLogP0.65
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(azetidin-3-yl)-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 156697015) is tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(C1CNC1)C2.
What is the InChIKey of tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is JJHOVVTTZHBLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,3)18-12(17)16-9-4-10(16)8-15(7-9)11-5-14-6-11/h9-11,14H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 253.35 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 156697015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).