3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate

C11H19N3O7S — CID 175876469

IUPAC3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCCCOC)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H19N3O7S/c1-19-5-2-6-20-10(12)9-4-3-8-7-13(9)11(15)14(8)21-22(16,17)18/h8-9,12H,2-7H2,1H3,(H,16,17,18)/b12-10-/t8-,9+/m1/s1
InChIKeyKCIVMYCDIOHZEC-KYRYUJLMSA-N
MW337.35 g/mol
LogP0.02
Rot. Bonds7

About 3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate

3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (PubChem CID 175876469) has the molecular formula C11H19N3O7S and a molecular weight of 337.35 g/mol. Its IUPAC name is 3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.

Molecular Properties

Compound Name3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
PubChem CID175876469
Molecular FormulaC11H19N3O7S
Molecular Weight337.35 g/mol
Exact Mass337.09
IUPAC Name3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCCCOC)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H19N3O7S/c1-19-5-2-6-20-10(12)9-4-3-8-7-13(9)11(15)14(8)21-22(16,17)18/h8-9,12H,2-7H2,1H3,(H,16,17,18)/b12-10-/t8-,9+/m1/s1
InChIKeyKCIVMYCDIOHZEC-KYRYUJLMSA-N
XLogP0.02
TPSA129.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoropropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876448
[(5R)-2-(3-methyl-2-morpholin-4-yl-2H-1,3,4-oxadiazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073727
(2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium)
CID 157267347
disodium;(2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;hydrate
CID 157570620
C7H10N3NaO6S
CID 175647803
C23H46N4O6S
CID 175687889
2-hydroxyethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876479
(3-amino-3-oxopropyl) (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876481
2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876495
sodium [(2S,5R)-7-oxo-2-[C-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876500
2-(diaminomethylideneamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876517
sodium [(2S,5R)-2-(C-ethoxycarbonimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876518

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The IUPAC name of 3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (CID 175876469) is 3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.
What is the SMILES notation for 3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The canonical SMILES for 3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is [H]/N=C(\OCCCOC)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of 3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The InChIKey is KCIVMYCDIOHZEC-KYRYUJLMSA-N. The full InChI is InChI=1S/C11H19N3O7S/c1-19-5-2-6-20-10(12)9-4-3-8-7-13(9)11(15)14(8)21-22(16,17)18/h8-9,12H,2-7H2,1H3,(H,16,17,18)/b12-10-/t8-,9+/m1/s1.
What are the key properties of 3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate has a molecular weight of 337.35 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is sourced from PubChem (CID 175876469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).