(2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine

C10H19NO — CID 102532691

IUPAC(2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESC[C@@H]1O[C@@H]2CCCC[C@@H]2CN1C
InChIInChI=1S/C10H19NO/c1-8-11(2)7-9-5-3-4-6-10(9)12-8/h8-10H,3-7H2,1-2H3/t8-,9+,10+/m0/s1
InChIKeyIGHHGSLBUIMYCR-IVZWLZJFSA-N
MW169.27 g/mol
LogP1.85
Rot. Bonds

About (2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine

(2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (PubChem CID 102532691) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is (2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
PubChem CID102532691
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name(2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESC[C@@H]1O[C@@H]2CCCC[C@@H]2CN1C
InChIInChI=1S/C10H19NO/c1-8-11(2)7-9-5-3-4-6-10(9)12-8/h8-10H,3-7H2,1-2H3/t8-,9+,10+/m0/s1
InChIKeyIGHHGSLBUIMYCR-IVZWLZJFSA-N
XLogP1.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The IUPAC name of (2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (CID 102532691) is (2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is C[C@@H]1O[C@@H]2CCCC[C@@H]2CN1C.
What is the InChIKey of (2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The InChIKey is IGHHGSLBUIMYCR-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H19NO/c1-8-11(2)7-9-5-3-4-6-10(9)12-8/h8-10H,3-7H2,1-2H3/t8-,9+,10+/m0/s1.
What are the key properties of (2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
(2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine has a molecular weight of 169.27 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is sourced from PubChem (CID 102532691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).