6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane

C24H52N4O — CID 157483499

IUPAC6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane
SMILESC.C.CN1C2CCC1CN(C(C)(C)C)C2.CN1CCOC2CN(C(C)(C)C)CC21
InChIInChI=1S/C11H22N2O.C11H22N2.2CH4/c1-11(2,3)13-7-9-10(8-13)14-6-5-12(9)4;1-11(2,3)13-7-9-5-6-10(8-13)12(9)4;;/h9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;2*1H4
InChIKeyBWKWAVHBTDLHGU-UHFFFAOYSA-N
MW412.71 g/mol
LogP3.64
Rot. Bonds

About 6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane

6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane (PubChem CID 157483499) has the molecular formula C24H52N4O and a molecular weight of 412.71 g/mol. Its IUPAC name is 6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane.

Molecular Properties

Compound Name6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane
PubChem CID157483499
Molecular FormulaC24H52N4O
Molecular Weight412.71 g/mol
Exact Mass412.41
IUPAC Name6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane
SMILESC.C.CN1C2CCC1CN(C(C)(C)C)C2.CN1CCOC2CN(C(C)(C)C)CC21
InChIInChI=1S/C11H22N2O.C11H22N2.2CH4/c1-11(2,3)13-7-9-10(8-13)14-6-5-12(9)4;1-11(2,3)13-7-9-5-6-10(8-13)12(9)4;;/h9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;2*1H4
InChIKeyBWKWAVHBTDLHGU-UHFFFAOYSA-N
XLogP3.64
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.71
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane?
The IUPAC name of 6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane (CID 157483499) is 6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane.
What is the SMILES notation for 6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane?
The canonical SMILES for 6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane is C.C.CN1C2CCC1CN(C(C)(C)C)C2.CN1CCOC2CN(C(C)(C)C)CC21.
What is the InChIKey of 6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane?
The InChIKey is BWKWAVHBTDLHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O.C11H22N2.2CH4/c1-11(2,3)13-7-9-10(8-13)14-6-5-12(9)4;1-11(2,3)13-7-9-5-6-10(8-13)12(9)4;;/h9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;2*1H4.
What are the key properties of 6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane?
6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane has a molecular weight of 412.71 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;methane is sourced from PubChem (CID 157483499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).