[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H26N4O5S — CID 134561170

IUPAC[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCCN1CCC(NCC2CCC3CN2C(=O)N3OS(=O)(=O)O)CC1
InChIInChI=1S/C14H26N4O5S/c1-2-16-7-5-11(6-8-16)15-9-12-3-4-13-10-17(12)14(19)18(13)23-24(20,21)22/h11-13,15H,2-10H2,1H3,(H,20,21,22)
InChIKeyULKINJGFPDOCCP-UHFFFAOYSA-N
MW362.45 g/mol
LogP0.06
Rot. Bonds6

About [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 134561170) has the molecular formula C14H26N4O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID134561170
Molecular FormulaC14H26N4O5S
Molecular Weight362.45 g/mol
Exact Mass362.16
IUPAC Name[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCCN1CCC(NCC2CCC3CN2C(=O)N3OS(=O)(=O)O)CC1
InChIInChI=1S/C14H26N4O5S/c1-2-16-7-5-11(6-8-16)15-9-12-3-4-13-10-17(12)14(19)18(13)23-24(20,21)22/h11-13,15H,2-10H2,1H3,(H,20,21,22)
InChIKeyULKINJGFPDOCCP-UHFFFAOYSA-N
XLogP0.06
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

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Related Compounds

Relebactam
CID 44129647
Relebactam Impurity 111
CID 44184257
Relebactam Impurity 89
CID 44184715
Relebactam monohydrate
CID 76900350
Relebactam Impurity 112
CID 71699862
Relebactam hydrate
CID 92042804
[(2S,5R)-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 165363541
[7-Oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 56971685
[2-[(1-Methylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 74943588
[2-[Methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 74943774
(2S, 5R)-6-sulfooxy-2-(aminomethyl)-7-oxo-1,6-diaza-bicyclo [3.2.1]octane
CID 91669185
[(2R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 92042805

Frequently Asked Questions

What is the IUPAC name of [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 134561170) is [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CCN1CCC(NCC2CCC3CN2C(=O)N3OS(=O)(=O)O)CC1.
What is the InChIKey of [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ULKINJGFPDOCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O5S/c1-2-16-7-5-11(6-8-16)15-9-12-3-4-13-10-17(12)14(19)18(13)23-24(20,21)22/h11-13,15H,2-10H2,1H3,(H,20,21,22).
What are the key properties of [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 362.45 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 134561170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).