N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H22N4O7S — CID 144827235

IUPACN-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(C)CCONC=O.O=C1N2CCC[C@H](C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H10N2O5S.C5H12N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-7(2)3-4-9-6-5-8/h5H,1-4H2,(H,10,11,12);5H,3-4H2,1-2H3,(H,6,8)/t5-;/m1./s1
InChIKeyAVFZLZCAOBLZKI-NUBCRITNSA-N
MW354.39 g/mol
LogP-1.15
Rot. Bonds7

About N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 144827235) has the molecular formula C11H22N4O7S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID144827235
Molecular FormulaC11H22N4O7S
Molecular Weight354.39 g/mol
Exact Mass354.12
IUPAC NameN-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(C)CCONC=O.O=C1N2CCC[C@H](C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H10N2O5S.C5H12N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-7(2)3-4-9-6-5-8/h5H,1-4H2,(H,10,11,12);5H,3-4H2,1-2H3,(H,6,8)/t5-;/m1./s1
InChIKeyAVFZLZCAOBLZKI-NUBCRITNSA-N
XLogP-1.15
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 143835638
N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 144582171
(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide
CID 144802707
N-[2-(dimethylamino)ethoxy]formamide;6-phosphanyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 144827229
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-(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
[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide
CID 144851406
N-(2-aminoethoxy)formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 145094041
(7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-(pyrrolidin-2-ylmethoxycarbamoyl)formamide
CID 145126250
N-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 145126303

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 144827235) is N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CN(C)CCONC=O.O=C1N2CCC[C@H](C2)N1OS(=O)(=O)O.
What is the InChIKey of N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is AVFZLZCAOBLZKI-NUBCRITNSA-N. The full InChI is InChI=1S/C6H10N2O5S.C5H12N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-7(2)3-4-9-6-5-8/h5H,1-4H2,(H,10,11,12);5H,3-4H2,1-2H3,(H,6,8)/t5-;/m1./s1.
What are the key properties of N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 354.39 g/mol, XLogP of -1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 144827235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).