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

C9H16N4O6S — CID 175876495

IUPAC2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCCN)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C9H16N4O6S/c10-3-4-18-8(11)7-2-1-6-5-12(7)9(14)13(6)19-20(15,16)17/h6-7,11H,1-5,10H2,(H,15,16,17)/b11-8-/t6-,7+/m1/s1
InChIKeyKGWJADGCNOMGGZ-PMSDMECNSA-N
MW308.32 g/mol
LogP-1.06
Rot. Bonds5

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

2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (PubChem CID 175876495) has the molecular formula C9H16N4O6S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.

Molecular Properties

Compound Name2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
PubChem CID175876495
Molecular FormulaC9H16N4O6S
Molecular Weight308.32 g/mol
Exact Mass308.08
IUPAC Name2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCCN)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C9H16N4O6S/c10-3-4-18-8(11)7-2-1-6-5-12(7)9(14)13(6)19-20(15,16)17/h6-7,11H,1-5,10H2,(H,15,16,17)/b11-8-/t6-,7+/m1/s1
InChIKeyKGWJADGCNOMGGZ-PMSDMECNSA-N
XLogP-1.06
TPSA146.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The IUPAC name of 2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (CID 175876495) is 2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.
What is the SMILES notation for 2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The canonical SMILES for 2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is [H]/N=C(\OCCN)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of 2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The InChIKey is KGWJADGCNOMGGZ-PMSDMECNSA-N. The full InChI is InChI=1S/C9H16N4O6S/c10-3-4-18-8(11)7-2-1-6-5-12(7)9(14)13(6)19-20(15,16)17/h6-7,11H,1-5,10H2,(H,15,16,17)/b11-8-/t6-,7+/m1/s1.
What are the key properties of 2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate has a molecular weight of 308.32 g/mol, XLogP of -1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is sourced from PubChem (CID 175876495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).