5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole

C14H27NO2 — CID 176747987

IUPAC5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole
SMILESCC(C)(C)C1CC2OCCOC2N1C(C)(C)C
InChIInChI=1S/C14H27NO2/c1-13(2,3)11-9-10-12(17-8-7-16-10)15(11)14(4,5)6/h10-12H,7-9H2,1-6H3
InChIKeyAWOHAQVOTZPOMI-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.65
Rot. Bonds

About 5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole

5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole (PubChem CID 176747987) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole.

Molecular Properties

Compound Name5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole
PubChem CID176747987
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole
SMILESCC(C)(C)C1CC2OCCOC2N1C(C)(C)C
InChIInChI=1S/C14H27NO2/c1-13(2,3)11-9-10-12(17-8-7-16-10)15(11)14(4,5)6/h10-12H,7-9H2,1-6H3
InChIKeyAWOHAQVOTZPOMI-UHFFFAOYSA-N
XLogP2.65
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole?
The IUPAC name of 5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole (CID 176747987) is 5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole.
What is the SMILES notation for 5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole?
The canonical SMILES for 5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole is CC(C)(C)C1CC2OCCOC2N1C(C)(C)C.
What is the InChIKey of 5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole?
The InChIKey is AWOHAQVOTZPOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-13(2,3)11-9-10-12(17-8-7-16-10)15(11)14(4,5)6/h10-12H,7-9H2,1-6H3.
What are the key properties of 5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole?
5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole has a molecular weight of 241.37 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-2,3,4a,6,7,7a-hexahydro-[1,4]dioxino[2,3-b]pyrrole is sourced from PubChem (CID 176747987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).