(4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine

C11H22N2O — CID 134177948

IUPAC(4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
SMILESCCC(C)N1CC[C@H]2NCCO[C@H]2C1
InChIInChI=1S/C11H22N2O/c1-3-9(2)13-6-4-10-11(8-13)14-7-5-12-10/h9-12H,3-8H2,1-2H3/t9?,10-,11+/m1/s1
InChIKeyJVNFZNAOJSFEBR-ZOCYIJKUSA-N
MW198.31 g/mol
LogP0.85
Rot. Bonds2

About (4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine

(4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine (PubChem CID 134177948) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is (4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
PubChem CID134177948
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name(4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
SMILESCCC(C)N1CC[C@H]2NCCO[C@H]2C1
InChIInChI=1S/C11H22N2O/c1-3-9(2)13-6-4-10-11(8-13)14-7-5-12-10/h9-12H,3-8H2,1-2H3/t9?,10-,11+/m1/s1
InChIKeyJVNFZNAOJSFEBR-ZOCYIJKUSA-N
XLogP0.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine (CID 134177948) is (4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine is CCC(C)N1CC[C@H]2NCCO[C@H]2C1.
What is the InChIKey of (4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
The InChIKey is JVNFZNAOJSFEBR-ZOCYIJKUSA-N. The full InChI is InChI=1S/C11H22N2O/c1-3-9(2)13-6-4-10-11(8-13)14-7-5-12-10/h9-12H,3-8H2,1-2H3/t9?,10-,11+/m1/s1.
What are the key properties of (4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?
(4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine has a molecular weight of 198.31 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-butan-2-yl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine is sourced from PubChem (CID 134177948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).