(4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C10H19NO — CID 89030501

IUPAC(4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCCN1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C10H19NO/c1-2-11-7-8-12-10-6-4-3-5-9(10)11/h9-10H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyVHEDHIXKZZNTGX-VHSXEESVSA-N
MW169.27 g/mol
LogP1.65
Rot. Bonds1

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

(4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 89030501) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is (4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID89030501
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name(4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCCN1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C10H19NO/c1-2-11-7-8-12-10-6-4-3-5-9(10)11/h9-10H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyVHEDHIXKZZNTGX-VHSXEESVSA-N
XLogP1.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 89030501) is (4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is CCN1CCO[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is VHEDHIXKZZNTGX-VHSXEESVSA-N. The full InChI is InChI=1S/C10H19NO/c1-2-11-7-8-12-10-6-4-3-5-9(10)11/h9-10H,2-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of (4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 169.27 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-ethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 89030501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).