2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine

C6H12N2O — CID 15069981

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine
SMILESC1COC2CNCC2N1
InChIInChI=1S/C6H12N2O/c1-2-9-6-4-7-3-5(6)8-1/h5-8H,1-4H2
InChIKeyUMIZTIYZNFUATK-UHFFFAOYSA-N
MW128.18 g/mol
LogP-1.05
Rot. Bonds

About 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 15069981) has the molecular formula C6H12N2O and a molecular weight of 128.18 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID15069981
Molecular FormulaC6H12N2O
Molecular Weight128.18 g/mol
Exact Mass128.09
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine
SMILESC1COC2CNCC2N1
InChIInChI=1S/C6H12N2O/c1-2-9-6-4-7-3-5(6)8-1/h5-8H,1-4H2
InChIKeyUMIZTIYZNFUATK-UHFFFAOYSA-N
XLogP-1.05
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.18
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

rac-(4aR,7aS)-octahydropyrrolo[3,4-b]morpholine dihydrochloride
CID 57462578
rac-(4aR,7aS)-4-methyl-octahydropyrrolo(3,4-b)morpholine
CID 68019343
rac-(4aR,7aS)-6-methyl-octahydropyrrolo[3,4-b][1,4]oxazine
CID 68271608
(4aR,7aS)-octahydrofuro(3,4-b)pyrazine
CID 99719250
rac-(4aR,7aS)-6-methyl-octahydropyrrolo(3,4-b)morpholine dihydrochloride
CID 155895720
(4aS,7aS)-octahydropyrrolo[3,4-b][1,4]oxazine
CID 15069982
Hexahydro-oxazolo[3,4-a]pyrazine
CID 22562200
Rel-(4aS,7aR)-octahydropyrrolo[3,4-b][1,4]oxazine
CID 9860783
Rel-(4Ar,7As)-4-Methyloctahydropyrrolo[3,4-B][1,4]Oxazine
CID 68019258
(4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 130678228
(4aR,7aR)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 130678229
(4aR,7aS)-4-(2,2,2-trifluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 130758141

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine (CID 15069981) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine is C1COC2CNCC2N1.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is UMIZTIYZNFUATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c1-2-9-6-4-7-3-5(6)8-1/h5-8H,1-4H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 128.18 g/mol, XLogP of -1.05, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 15069981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).