(1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate

C14H24N4O6S — CID 175876554

IUPAC(1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCC1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H24N4O6S/c1-16-6-4-10(5-7-16)9-23-13(15)12-3-2-11-8-17(12)14(19)18(11)24-25(20,21)22/h10-12,15H,2-9H2,1H3,(H,20,21,22)/b15-13-/t11-,12+/m1/s1
InChIKeyVDAGKQWWARAONA-PNZORISLSA-N
MW376.44 g/mol
LogP0.33
Rot. Bonds5

About (1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate

(1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (PubChem CID 175876554) has the molecular formula C14H24N4O6S and a molecular weight of 376.44 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
PubChem CID175876554
Molecular FormulaC14H24N4O6S
Molecular Weight376.44 g/mol
Exact Mass376.14
IUPAC Name(1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
SMILES[H]/N=C(\OCC1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H24N4O6S/c1-16-6-4-10(5-7-16)9-23-13(15)12-3-2-11-8-17(12)14(19)18(11)24-25(20,21)22/h10-12,15H,2-9H2,1H3,(H,20,21,22)/b15-13-/t11-,12+/m1/s1
InChIKeyVDAGKQWWARAONA-PNZORISLSA-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'}

Analyze (1-methylpiperidin-4-yl)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

[(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
3-methoxypropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876469
2-aminoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876495
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
ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876519
2-(carbamoylamino)ethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876523
2-acetamidoethyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876541
sodium [(2S,5R)-2-[C-[(1-methylpiperidin-4-yl)methoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876553
sodium [(2S,5R)-2-[C-[2-(4-methylpiperazin-1-yl)ethoxy]carbonimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175876555
2-aminopropyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876598
methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate
CID 175876601

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate (CID 175876554) is (1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is [H]/N=C(\OCC1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
The InChIKey is VDAGKQWWARAONA-PNZORISLSA-N. The full InChI is InChI=1S/C14H24N4O6S/c1-16-6-4-10(5-7-16)9-23-13(15)12-3-2-11-8-17(12)14(19)18(11)24-25(20,21)22/h10-12,15H,2-9H2,1H3,(H,20,21,22)/b15-13-/t11-,12+/m1/s1.
What are the key properties of (1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate?
(1-methylpiperidin-4-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 (1-methylpiperidin-4-yl)methyl (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate is sourced from PubChem (CID 175876554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).