(2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

C10H18N4O5S — CID 167432323

IUPAC(2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCOCCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C10H18N4O5S/c1-19-4-5-20(17,18)12-9(11)8-3-2-7-6-13(8)10(15)14(7)16/h7-8,16H,2-6H2,1H3,(H2,11,12)/t7-,8+/m1/s1
InChIKeyZVUQQNYTMZFZIN-SFYZADRCSA-N
MW306.34 g/mol
LogP-1.02
Rot. Bonds5

About (2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

(2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432323) has the molecular formula C10H18N4O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432323
Molecular FormulaC10H18N4O5S
Molecular Weight306.34 g/mol
Exact Mass306.10
IUPAC Name(2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCOCCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C10H18N4O5S/c1-19-4-5-20(17,18)12-9(11)8-3-2-7-6-13(8)10(15)14(7)16/h7-8,16H,2-6H2,1H3,(H2,11,12)/t7-,8+/m1/s1
InChIKeyZVUQQNYTMZFZIN-SFYZADRCSA-N
XLogP-1.02
TPSA125.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432323) is (2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is COCCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is ZVUQQNYTMZFZIN-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18N4O5S/c1-19-4-5-20(17,18)12-9(11)8-3-2-7-6-13(8)10(15)14(7)16/h7-8,16H,2-6H2,1H3,(H2,11,12)/t7-,8+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 306.34 g/mol, XLogP of -1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).