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

C12H20N2O3 — CID 134510586

IUPACoxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCN1CC2CC(C1)N2C(=O)OC1CCOCC1
InChIInChI=1S/C12H20N2O3/c1-13-7-9-6-10(8-13)14(9)12(15)17-11-2-4-16-5-3-11/h9-11H,2-8H2,1H3
InChIKeyXFXYPZKRDURJSQ-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.69
Rot. Bonds1

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

oxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 134510586) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is oxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID134510586
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameoxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCN1CC2CC(C1)N2C(=O)OC1CCOCC1
InChIInChI=1S/C12H20N2O3/c1-13-7-9-6-10(8-13)14(9)12(15)17-11-2-4-16-5-3-11/h9-11H,2-8H2,1H3
InChIKeyXFXYPZKRDURJSQ-UHFFFAOYSA-N
XLogP0.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of oxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 134510586) is oxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for oxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for oxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CN1CC2CC(C1)N2C(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is XFXYPZKRDURJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-13-7-9-6-10(8-13)14(9)12(15)17-11-2-4-16-5-3-11/h9-11H,2-8H2,1H3.
What are the key properties of oxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
oxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 134510586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).