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

C8H13N3O6S — CID 175876601

IUPACmethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OC)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C8H13N3O6S/c1-16-7(9)6-3-2-5-4-10(6)8(12)11(5)17-18(13,14)15/h5-6,9H,2-4H2,1H3,(H,13,14,15)/b9-7-/t5-,6+/m1/s1
InChIKeyBLRQMGPHFSAVKG-BQYHWIFMSA-N
MW279.27 g/mol
LogP-0.39
Rot. Bonds3

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

methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (PubChem CID 175876601) has the molecular formula C8H13N3O6S and a molecular weight of 279.27 g/mol. Its IUPAC name is methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.

Molecular Properties

Compound Namemethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
PubChem CID175876601
Molecular FormulaC8H13N3O6S
Molecular Weight279.27 g/mol
Exact Mass279.05
IUPAC Namemethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OC)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C8H13N3O6S/c1-16-7(9)6-3-2-5-4-10(6)8(12)11(5)17-18(13,14)15/h5-6,9H,2-4H2,1H3,(H,13,14,15)/b9-7-/t5-,6+/m1/s1
InChIKeyBLRQMGPHFSAVKG-BQYHWIFMSA-N
XLogP-0.39
TPSA120.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 152252454
3,3,3-trifluoropropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876448
[7-Oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175964828
(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
disodium;(2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 158596509
C7H10N3NaO6S
CID 175647803
C23H46N4O6S
CID 175687889
3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876469
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The IUPAC name of methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (CID 175876601) is methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.
What is the SMILES notation for methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The canonical SMILES for methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is [H]/N=C(\OC)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The InChIKey is BLRQMGPHFSAVKG-BQYHWIFMSA-N. The full InChI is InChI=1S/C8H13N3O6S/c1-16-7(9)6-3-2-5-4-10(6)8(12)11(5)17-18(13,14)15/h5-6,9H,2-4H2,1H3,(H,13,14,15)/b9-7-/t5-,6+/m1/s1.
What are the key properties of methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate has a molecular weight of 279.27 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is sourced from PubChem (CID 175876601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).