oxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C11H18N2O3 — CID 142326686

IUPACoxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESO=C(OC1CCOCC1)N1C2CNCC1C2
InChIInChI=1S/C11H18N2O3/c14-11(16-10-1-3-15-4-2-10)13-8-5-9(13)7-12-6-8/h8-10,12H,1-7H2
InChIKeyMWBPOVOIFYZJDR-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.35
Rot. Bonds1

About oxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

oxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142326686) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is oxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID142326686
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameoxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESO=C(OC1CCOCC1)N1C2CNCC1C2
InChIInChI=1S/C11H18N2O3/c14-11(16-10-1-3-15-4-2-10)13-8-5-9(13)7-12-6-8/h8-10,12H,1-7H2
InChIKeyMWBPOVOIFYZJDR-UHFFFAOYSA-N
XLogP0.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze oxan-4-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 oxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of oxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142326686) is oxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for oxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for oxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is O=C(OC1CCOCC1)N1C2CNCC1C2.
What is the InChIKey of oxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is MWBPOVOIFYZJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c14-11(16-10-1-3-15-4-2-10)13-8-5-9(13)7-12-6-8/h8-10,12H,1-7H2.
What are the key properties of oxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
oxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142326686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).