6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C9H18N2O — CID 102571104

IUPAC6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESCC(C)N1CC2NCCOC2C1
InChIInChI=1S/C9H18N2O/c1-7(2)11-5-8-9(6-11)12-4-3-10-8/h7-10H,3-6H2,1-2H3
InChIKeyQLOLGDLXFSSXPP-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.07
Rot. Bonds1

About 6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 102571104) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID102571104
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESCC(C)N1CC2NCCOC2C1
InChIInChI=1S/C9H18N2O/c1-7(2)11-5-8-9(6-11)12-4-3-10-8/h7-10H,3-6H2,1-2H3
InChIKeyQLOLGDLXFSSXPP-UHFFFAOYSA-N
XLogP0.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 102571104) is 6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is CC(C)N1CC2NCCOC2C1.
What is the InChIKey of 6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is QLOLGDLXFSSXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-7(2)11-5-8-9(6-11)12-4-3-10-8/h7-10H,3-6H2,1-2H3.
What are the key properties of 6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 170.26 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 102571104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).