(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide

C12H22N4O6S — CID 144802707

IUPAC(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide
SMILESO=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNC1CCNCC1
InChIInChI=1S/C6H10N2O5S.C6H12N2O/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;9-5-8-6-1-3-7-4-2-6/h5H,1-4H2,(H,10,11,12);5-7H,1-4H2,(H,8,9)
InChIKeyAGNBRELZIACMLP-UHFFFAOYSA-N
MW350.40 g/mol
LogP-0.89
Rot. Bonds4

About (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide

(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide (PubChem CID 144802707) has the molecular formula C12H22N4O6S and a molecular weight of 350.40 g/mol. Its IUPAC name is (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide.

Molecular Properties

Compound Name(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide
PubChem CID144802707
Molecular FormulaC12H22N4O6S
Molecular Weight350.40 g/mol
Exact Mass350.13
IUPAC Name(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide
SMILESO=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNC1CCNCC1
InChIInChI=1S/C6H10N2O5S.C6H12N2O/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;9-5-8-6-1-3-7-4-2-6/h5H,1-4H2,(H,10,11,12);5-7H,1-4H2,(H,8,9)
InChIKeyAGNBRELZIACMLP-UHFFFAOYSA-N
XLogP-0.89
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide with MolForge

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Launch Full Analysis

Related Compounds

formamide;[(5R)-7-oxo-5-piperidin-4-yl-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 121378175
[(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 126557514
[2-[[(1-Ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134561170
N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 143835638
N-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine
CID 144643447
(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(piperidin-3-ylmethoxy)formamide
CID 144827226
N-(2-aminopropoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 144827230
N-(3-aminopropoxy)formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 144827231
N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 144827235
N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 144827238
N-methoxyformamide;2-methylpyrrolidine;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 144836927
ethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide
CID 144957255

Frequently Asked Questions

What is the IUPAC name of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide?
The IUPAC name of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide (CID 144802707) is (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide.
What is the SMILES notation for (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide?
The canonical SMILES for (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide is O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNC1CCNCC1.
What is the InChIKey of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide?
The InChIKey is AGNBRELZIACMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O5S.C6H12N2O/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;9-5-8-6-1-3-7-4-2-6/h5H,1-4H2,(H,10,11,12);5-7H,1-4H2,(H,8,9).
What are the key properties of (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide?
(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide has a molecular weight of 350.40 g/mol, XLogP of -0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide is sourced from PubChem (CID 144802707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).