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

C14H24N4O6S — CID 175876652

IUPAC[(3R)-1-methylpiperidin-3-yl]methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OC[C@@H]1CCCN(C)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H24N4O6S/c1-16-6-2-3-10(7-16)9-23-13(15)12-5-4-11-8-17(12)14(19)18(11)24-25(20,21)22/h10-12,15H,2-9H2,1H3,(H,20,21,22)/b15-13-/t10-,11-,12+/m1/s1
InChIKeyNUVSYODWTGSQBH-CXSJAMJRSA-N
MW376.44 g/mol
LogP0.33
Rot. Bonds5

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

[(3R)-1-methylpiperidin-3-yl]methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (PubChem CID 175876652) has the molecular formula C14H24N4O6S and a molecular weight of 376.44 g/mol. Its IUPAC name is [(3R)-1-methylpiperidin-3-yl]methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.

Molecular Properties

Compound Name[(3R)-1-methylpiperidin-3-yl]methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
PubChem CID175876652
Molecular FormulaC14H24N4O6S
Molecular Weight376.44 g/mol
Exact Mass376.14
IUPAC Name[(3R)-1-methylpiperidin-3-yl]methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OC[C@@H]1CCCN(C)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H24N4O6S/c1-16-6-2-3-10(7-16)9-23-13(15)12-5-4-11-8-17(12)14(19)18(11)24-25(20,21)22/h10-12,15H,2-9H2,1H3,(H,20,21,22)/b15-13-/t10-,11-,12+/m1/s1
InChIKeyNUVSYODWTGSQBH-CXSJAMJRSA-N
XLogP0.33
TPSA123.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.33
H-Bond Donors ≤ 52
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 [(3R)-1-methylpiperidin-3-yl]methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The IUPAC name of [(3R)-1-methylpiperidin-3-yl]methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (CID 175876652) is [(3R)-1-methylpiperidin-3-yl]methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.
What is the SMILES notation for [(3R)-1-methylpiperidin-3-yl]methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The canonical SMILES for [(3R)-1-methylpiperidin-3-yl]methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is [H]/N=C(\OC[C@@H]1CCCN(C)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(3R)-1-methylpiperidin-3-yl]methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The InChIKey is NUVSYODWTGSQBH-CXSJAMJRSA-N. The full InChI is InChI=1S/C14H24N4O6S/c1-16-6-2-3-10(7-16)9-23-13(15)12-5-4-11-8-17(12)14(19)18(11)24-25(20,21)22/h10-12,15H,2-9H2,1H3,(H,20,21,22)/b15-13-/t10-,11-,12+/m1/s1.
What are the key properties of [(3R)-1-methylpiperidin-3-yl]methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
[(3R)-1-methylpiperidin-3-yl]methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate has a molecular weight of 376.44 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methylpiperidin-3-yl]methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is sourced from PubChem (CID 175876652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).