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

C13H22N2O3 — CID 134436264

IUPACoxan-4-yl 3-ethyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCCN1CC2CC(C1)N2C(=O)OC1CCOCC1
InChIInChI=1S/C13H22N2O3/c1-2-14-8-10-7-11(9-14)15(10)13(16)18-12-3-5-17-6-4-12/h10-12H,2-9H2,1H3
InChIKeyZNVZHVUMZJEZPM-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.08
Rot. Bonds2

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

oxan-4-yl 3-ethyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 134436264) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is oxan-4-yl 3-ethyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 3-ethyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID134436264
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameoxan-4-yl 3-ethyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCCN1CC2CC(C1)N2C(=O)OC1CCOCC1
InChIInChI=1S/C13H22N2O3/c1-2-14-8-10-7-11(9-14)15(10)13(16)18-12-3-5-17-6-4-12/h10-12H,2-9H2,1H3
InChIKeyZNVZHVUMZJEZPM-UHFFFAOYSA-N
XLogP1.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze oxan-4-yl 3-ethyl-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-ethyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of oxan-4-yl 3-ethyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 134436264) is oxan-4-yl 3-ethyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for oxan-4-yl 3-ethyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for oxan-4-yl 3-ethyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CCN1CC2CC(C1)N2C(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 3-ethyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is ZNVZHVUMZJEZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-2-14-8-10-7-11(9-14)15(10)13(16)18-12-3-5-17-6-4-12/h10-12H,2-9H2,1H3.
What are the key properties of oxan-4-yl 3-ethyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
oxan-4-yl 3-ethyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 3-ethyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 134436264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).