1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride

C8H15ClN2O2 — CID 126787151

IUPAC1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride
SMILESCC(=O)N1CCOC2CNCC21.Cl
InChIInChI=1S/C8H14N2O2.ClH/c1-6(11)10-2-3-12-8-5-9-4-7(8)10;/h7-9H,2-5H2,1H3;1H
InChIKeyBCAUEQSXTRWNJR-UHFFFAOYSA-N
MW206.67 g/mol
LogP-0.37
Rot. Bonds

About 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride

1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride (PubChem CID 126787151) has the molecular formula C8H15ClN2O2 and a molecular weight of 206.67 g/mol. Its IUPAC name is 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride
PubChem CID126787151
Molecular FormulaC8H15ClN2O2
Molecular Weight206.67 g/mol
Exact Mass206.08
IUPAC Name1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride
SMILESCC(=O)N1CCOC2CNCC21.Cl
InChIInChI=1S/C8H14N2O2.ClH/c1-6(11)10-2-3-12-8-5-9-4-7(8)10;/h7-9H,2-5H2,1H3;1H
InChIKeyBCAUEQSXTRWNJR-UHFFFAOYSA-N
XLogP-0.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride with MolForge

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Related Compounds

rac-tert-butyl (4aR,7aS)-octahydropyrrolo[3,4-b]morpholine-6-carboxylate
CID 22875335
rac-tert-butyl (4aR,7aR)-octahydropyrrolo[3,4-b]morpholine-6-carboxylate
CID 67991858
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
rac-tert-butyl (4aR,7aS)-octahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate
CID 75531151
(4aR,7aS)-N-ethyl-3-oxo-4-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775296
(4aR,7aS)-N-ethyl-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775317
2-[(4aR,7aS)-6-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
CID 97377431
2-[(4aR,7aS)-6-(cyclopropanecarbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
CID 97402800
(4aR,7aR)-4-(2-methylpropyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508781
rel-(4aR,7aR)-4-(cyclopropylmethyl)hexahydropyrrolo[3,4-b][1,4]oxazin-3(2H)-one
CID 97508850
(4aR,7aS)-6-methyl-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774944

Frequently Asked Questions

What is the IUPAC name of 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride?
The IUPAC name of 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride (CID 126787151) is 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride is CC(=O)N1CCOC2CNCC21.Cl.
What is the InChIKey of 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride?
The InChIKey is BCAUEQSXTRWNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2.ClH/c1-6(11)10-2-3-12-8-5-9-4-7(8)10;/h7-9H,2-5H2,1H3;1H.
What are the key properties of 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride?
1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride has a molecular weight of 206.67 g/mol, XLogP of -0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 126787151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).