(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride

C6H14Cl2N2O — CID 22857293

IUPAC(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride
SMILESC1CO[C@@H]2CNC[C@@H]2N1.Cl.Cl
InChIInChI=1S/C6H12N2O.2ClH/c1-2-9-6-4-7-3-5(6)8-1;;/h5-8H,1-4H2;2*1H/t5-,6+;;/m0../s1
InChIKeyKXFOELXPYXZMLA-KXSOTYCDSA-N
MW201.10 g/mol
LogP-0.21
Rot. Bonds

About (4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride

(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride (PubChem CID 22857293) has the molecular formula C6H14Cl2N2O and a molecular weight of 201.10 g/mol. Its IUPAC name is (4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride.

Molecular Properties

Compound Name(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride
PubChem CID22857293
Molecular FormulaC6H14Cl2N2O
Molecular Weight201.10 g/mol
Exact Mass200.05
IUPAC Name(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride
SMILESC1CO[C@@H]2CNC[C@@H]2N1.Cl.Cl
InChIInChI=1S/C6H12N2O.2ClH/c1-2-9-6-4-7-3-5(6)8-1;;/h5-8H,1-4H2;2*1H/t5-,6+;;/m0../s1
InChIKeyKXFOELXPYXZMLA-KXSOTYCDSA-N
XLogP-0.21
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.10
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine
CID 134179838
2-oxa-5-azabicyclo[4.1.0]heptane;hydrochloride
CID 54595647
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 67722841
(6R)-2-oxa-5-azabicyclo[4.1.0]heptane
CID 174100018
(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b][1,4]oxazine;hydrochloride
CID 146154961
3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b][1,4]oxazine;hydrochloride
CID 77232572
2-oxa-5,9-diazabicyclo[6.2.0]decane
CID 118209815
(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine;hydrochloride
CID 112756865
6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride
CID 146675358
(4aS,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]oxazine
CID 92720099
(2S)-2-[(2S)-oxetan-2-yl]morpholine
CID 86311966
6-fluoro-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
CID 90236159

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride?
The IUPAC name of (4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride (CID 22857293) is (4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride.
What is the SMILES notation for (4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride?
The canonical SMILES for (4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride is C1CO[C@@H]2CNC[C@@H]2N1.Cl.Cl.
What is the InChIKey of (4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride?
The InChIKey is KXFOELXPYXZMLA-KXSOTYCDSA-N. The full InChI is InChI=1S/C6H12N2O.2ClH/c1-2-9-6-4-7-3-5(6)8-1;;/h5-8H,1-4H2;2*1H/t5-,6+;;/m0../s1.
What are the key properties of (4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride?
(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride has a molecular weight of 201.10 g/mol, XLogP of -0.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride is sourced from PubChem (CID 22857293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).