(4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C8H16N2O — CID 90339163

IUPAC(4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1C[C@H]2OCCN(C)[C@H]2C1
InChIInChI=1S/C8H16N2O/c1-9-5-7-8(6-9)11-4-3-10(7)2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyQRDFOUXMBAVDIZ-JGVFFNPUSA-N
MW156.23 g/mol
LogP-0.37
Rot. Bonds

About (4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 90339163) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is (4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID90339163
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name(4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1C[C@H]2OCCN(C)[C@H]2C1
InChIInChI=1S/C8H16N2O/c1-9-5-7-8(6-9)11-4-3-10(7)2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyQRDFOUXMBAVDIZ-JGVFFNPUSA-N
XLogP-0.37
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 90339163) is (4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1C[C@H]2OCCN(C)[C@H]2C1.
What is the InChIKey of (4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is QRDFOUXMBAVDIZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H16N2O/c1-9-5-7-8(6-9)11-4-3-10(7)2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 156.23 g/mol, XLogP of -0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4,6-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 90339163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).