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

C15H26N2O3 — CID 134507439

IUPACoxan-4-yl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)N1CC2CC(C1)N2C(=O)OC1CCOCC1
InChIInChI=1S/C15H26N2O3/c1-15(2,3)16-9-11-8-12(10-16)17(11)14(18)20-13-4-6-19-7-5-13/h11-13H,4-10H2,1-3H3
InChIKeyAJMKXWVVLCAYKA-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.86
Rot. Bonds1

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

oxan-4-yl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 134507439) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is oxan-4-yl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID134507439
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nameoxan-4-yl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)N1CC2CC(C1)N2C(=O)OC1CCOCC1
InChIInChI=1S/C15H26N2O3/c1-15(2,3)16-9-11-8-12(10-16)17(11)14(18)20-13-4-6-19-7-5-13/h11-13H,4-10H2,1-3H3
InChIKeyAJMKXWVVLCAYKA-UHFFFAOYSA-N
XLogP1.86
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.86
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-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of oxan-4-yl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 134507439) is oxan-4-yl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for oxan-4-yl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for oxan-4-yl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)N1CC2CC(C1)N2C(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is AJMKXWVVLCAYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-15(2,3)16-9-11-8-12(10-16)17(11)14(18)20-13-4-6-19-7-5-13/h11-13H,4-10H2,1-3H3.
What are the key properties of oxan-4-yl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
oxan-4-yl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 1.86, 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-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 134507439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).