(2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one

C16H19N4O2+ — CID 157242106

IUPAC(2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCN1C(=O)N2C[C@H]1CC[C@H]2c1cc(-c2cc[n+](C)cc2)on1
InChIInChI=1S/C16H19N4O2/c1-18-7-5-11(6-8-18)15-9-13(17-22-15)14-4-3-12-10-20(14)16(21)19(12)2/h5-9,12,14H,3-4,10H2,1-2H3/q+1/t12-,14+/m1/s1
InChIKeyVGENPOBZOIIWLR-OCCSQVGLSA-N
MW299.35 g/mol
LogP1.74
Rot. Bonds2

About (2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 157242106) has the molecular formula C16H19N4O2+ and a molecular weight of 299.35 g/mol. Its IUPAC name is (2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID157242106
Molecular FormulaC16H19N4O2+
Molecular Weight299.35 g/mol
Exact Mass299.15
IUPAC Name(2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCN1C(=O)N2C[C@H]1CC[C@H]2c1cc(-c2cc[n+](C)cc2)on1
InChIInChI=1S/C16H19N4O2/c1-18-7-5-11(6-8-18)15-9-13(17-22-15)14-4-3-12-10-20(14)16(21)19(12)2/h5-9,12,14H,3-4,10H2,1-2H3/q+1/t12-,14+/m1/s1
InChIKeyVGENPOBZOIIWLR-OCCSQVGLSA-N
XLogP1.74
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one with MolForge

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Related Compounds

(2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 158363536
(2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 157242110
3-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2-oxazole-5-carboxamide
CID 86701379
(2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 140627312
[(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71748201
[(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71748170
4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
CID 59006672
tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 58812248
4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 59006686
(3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone
CID 92605364
2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one
CID 101172540
2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 16878575

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one (CID 157242106) is (2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one is CN1C(=O)N2C[C@H]1CC[C@H]2c1cc(-c2cc[n+](C)cc2)on1.
What is the InChIKey of (2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is VGENPOBZOIIWLR-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H19N4O2/c1-18-7-5-11(6-8-18)15-9-13(17-22-15)14-4-3-12-10-20(14)16(21)19(12)2/h5-9,12,14H,3-4,10H2,1-2H3/q+1/t12-,14+/m1/s1.
What are the key properties of (2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 299.35 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 157242106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).