[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride

C12H21ClN2O3 — CID 155851899

IUPAC[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride
SMILESCl.O=C([C@@H]1CC[C@H]2NCC[C@H]2O1)N1CCCCO1
InChIInChI=1S/C12H20N2O3.ClH/c15-12(14-7-1-2-8-16-14)11-4-3-9-10(17-11)5-6-13-9;/h9-11,13H,1-8H2;1H/t9-,10-,11+;/m1./s1
InChIKeyNLPJKEUHYGQGNO-NQHCQCOHSA-N
MW276.76 g/mol
LogP0.87
Rot. Bonds1

About [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride

[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride (PubChem CID 155851899) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride
PubChem CID155851899
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Name[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride
SMILESCl.O=C([C@@H]1CC[C@H]2NCC[C@H]2O1)N1CCCCO1
InChIInChI=1S/C12H20N2O3.ClH/c15-12(14-7-1-2-8-16-14)11-4-3-9-10(17-11)5-6-13-9;/h9-11,13H,1-8H2;1H/t9-,10-,11+;/m1./s1
InChIKeyNLPJKEUHYGQGNO-NQHCQCOHSA-N
XLogP0.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride with MolForge

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Related Compounds

[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 155846454
[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 124787082
[(3aR,5S,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97380104
1,2-oxazolidin-2-yl-[(2S)-piperidin-2-yl]methanone
CID 104914649
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97380274
[(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 124814292
[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97380273
[(2R,3aS,7aS)-6-(2-ethoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 97388541
[(2R,3aR,7aR)-6-(2-ethoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 124826136
[(3aS,5S,7aS)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124796458
[(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 124787441
[(2R,3aR,7aR)-6-(6-methylpyridazin-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 124800228

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride?
The IUPAC name of [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride (CID 155851899) is [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride?
The canonical SMILES for [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride is Cl.O=C([C@@H]1CC[C@H]2NCC[C@H]2O1)N1CCCCO1.
What is the InChIKey of [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride?
The InChIKey is NLPJKEUHYGQGNO-NQHCQCOHSA-N. The full InChI is InChI=1S/C12H20N2O3.ClH/c15-12(14-7-1-2-8-16-14)11-4-3-9-10(17-11)5-6-13-9;/h9-11,13H,1-8H2;1H/t9-,10-,11+;/m1./s1.
What are the key properties of [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride?
[(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride has a molecular weight of 276.76 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;hydrochloride is sourced from PubChem (CID 155851899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).