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

C10H20N4O7S — CID 144827238

IUPACN-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCNCCONC=O.O=C1N2CCCC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H10N2O5S.C4H10N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-5-2-3-8-6-4-7/h5H,1-4H2,(H,10,11,12);4-5H,2-3H2,1H3,(H,6,7)
InChIKeyAYQBRXONZXVHML-UHFFFAOYSA-N
MW340.36 g/mol
LogP-1.50
Rot. Bonds7

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

N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (PubChem CID 144827238) has the molecular formula C10H20N4O7S and a molecular weight of 340.36 g/mol. Its IUPAC name is N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.

Molecular Properties

Compound NameN-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
PubChem CID144827238
Molecular FormulaC10H20N4O7S
Molecular Weight340.36 g/mol
Exact Mass340.11
IUPAC NameN-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESCNCCONC=O.O=C1N2CCCC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H10N2O5S.C4H10N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-5-2-3-8-6-4-7/h5H,1-4H2,(H,10,11,12);4-5H,2-3H2,1H3,(H,6,7)
InChIKeyAYQBRXONZXVHML-UHFFFAOYSA-N
XLogP-1.50
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
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

[(2S,5R)-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86268719
[(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86269123
[(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86275596
[(2S)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 117681018
[(2S,5R)-7-oxo-2-[2-(propylamino)ethoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 117988102
[(2S)-7-oxo-2-[2-(propylamino)ethoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 117988279
[(2S,5R)-2-[2-(ethylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 117988399
[(2S,5R)-7-oxo-2-[2-(propan-2-ylamino)ethoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 117988488
[(2S)-7-oxo-2-[2-(propan-2-ylamino)ethoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 117988851
[(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
[2-[2-(Methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140696517

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The IUPAC name of N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (CID 144827238) is N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.
What is the SMILES notation for N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The canonical SMILES for N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is CNCCONC=O.O=C1N2CCCC(C2)N1OS(=O)(=O)O.
What is the InChIKey of N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The InChIKey is AYQBRXONZXVHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O5S.C4H10N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-5-2-3-8-6-4-7/h5H,1-4H2,(H,10,11,12);4-5H,2-3H2,1H3,(H,6,7).
What are the key properties of N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate has a molecular weight of 340.36 g/mol, XLogP of -1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is sourced from PubChem (CID 144827238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).