(4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C11H22N2O — CID 176638930

IUPAC(4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCO[C@H]2CN(C(C)(C)C)C[C@@H]21
InChIInChI=1S/C11H22N2O/c1-11(2,3)13-7-9-10(8-13)14-6-5-12(9)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyRKICGMLDBXCTND-UWVGGRQHSA-N
MW198.31 g/mol
LogP0.80
Rot. Bonds

About (4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 176638930) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is (4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID176638930
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name(4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCO[C@H]2CN(C(C)(C)C)C[C@@H]21
InChIInChI=1S/C11H22N2O/c1-11(2,3)13-7-9-10(8-13)14-6-5-12(9)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyRKICGMLDBXCTND-UWVGGRQHSA-N
XLogP0.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
(4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339163
5-tert-butyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 118901666
ethane;5-methyl-2-oxa-5-azabicyclo[4.1.0]heptane;sulfane
CID 153330745
(4aR,7aR)-4-methyl-6-(3-piperidin-1-ylpropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 129446177
1-methyl-6-propan-2-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
CID 178050349
8-tert-butyl-2-oxa-8-aza-5-azanidabicyclo[4.3.0]nonane;rubidium(1+)
CID 59777280
(2R)-2-amino-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)propan-1-one;hydrochloride
CID 120873057
4-tert-butyl-2-propan-2-ylmorpholine
CID 134252869
(4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97250138
(4aR,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 100904923
4-tert-butyl-2-fluoromorpholine
CID 168840336

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 176638930) is (4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1CCO[C@H]2CN(C(C)(C)C)C[C@@H]21.
What is the InChIKey of (4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is RKICGMLDBXCTND-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22N2O/c1-11(2,3)13-7-9-10(8-13)14-6-5-12(9)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of (4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 198.31 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-tert-butyl-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 176638930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).