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

C23H48N4O — CID 159167372

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.CN1C2CCC1CN(C(C)(C)C)C2.CN1CCOC2CN(C(C)(C)C)CC21
InChIInChI=1S/C11H22N2O.C11H22N2.CH4/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;1H4
InChIKeyKLFZCCJZVIVARG-UHFFFAOYSA-N
MW396.66 g/mol
LogP3.00
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 159167372) has the molecular formula C23H48N4O and a molecular weight of 396.66 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 CID159167372
Molecular FormulaC23H48N4O
Molecular Weight396.66 g/mol
Exact Mass396.38
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.CN1C2CCC1CN(C(C)(C)C)C2.CN1CCOC2CN(C(C)(C)C)CC21
InChIInChI=1S/C11H22N2O.C11H22N2.CH4/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;1H4
InChIKeyKLFZCCJZVIVARG-UHFFFAOYSA-N
XLogP3.00
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.66
LogP ≤ 53.00
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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Launch Full Analysis

Related Compounds

ethane;6-methyl-1-sulfanyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;6-propyl-4-sulfanyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 145242294
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
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
CID 160515819
3-Tert-butyl-3-aza-8-azanidabicyclo[3.2.1]octane;8-tert-butyl-2-oxa-8-aza-5-azanidabicyclo[4.3.0]nonane;bis(rubidium(1+))
CID 160836419

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 159167372) 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.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 KLFZCCJZVIVARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O.C11H22N2.CH4/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;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 396.66 g/mol, XLogP of 3.00, 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 159167372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).