(4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

C13H25NO — CID 178199486

IUPAC(4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCCC(C)(C)C1CC[C@H]2NCCO[C@H]2C1
InChIInChI=1S/C13H25NO/c1-4-13(2,3)10-5-6-11-12(9-10)15-8-7-14-11/h10-12,14H,4-9H2,1-3H3/t10?,11-,12+/m1/s1
InChIKeyGRPMINPYADYJER-SAIIYOCFSA-N
MW211.35 g/mol
LogP2.58
Rot. Bonds2

About (4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

(4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (PubChem CID 178199486) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
PubChem CID178199486
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCCC(C)(C)C1CC[C@H]2NCCO[C@H]2C1
InChIInChI=1S/C13H25NO/c1-4-13(2,3)10-5-6-11-12(9-10)15-8-7-14-11/h10-12,14H,4-9H2,1-3H3/t10?,11-,12+/m1/s1
InChIKeyGRPMINPYADYJER-SAIIYOCFSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The IUPAC name of (4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (CID 178199486) is (4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.
What is the SMILES notation for (4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The canonical SMILES for (4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is CCC(C)(C)C1CC[C@H]2NCCO[C@H]2C1.
What is the InChIKey of (4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The InChIKey is GRPMINPYADYJER-SAIIYOCFSA-N. The full InChI is InChI=1S/C13H25NO/c1-4-13(2,3)10-5-6-11-12(9-10)15-8-7-14-11/h10-12,14H,4-9H2,1-3H3/t10?,11-,12+/m1/s1.
What are the key properties of (4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
(4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine has a molecular weight of 211.35 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-7-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is sourced from PubChem (CID 178199486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).