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

C9H18N4O7S — CID 145126303

IUPACN-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESNCCONC=O.O=C1N2CCCC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H10N2O5S.C3H8N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;4-1-2-7-5-3-6/h5H,1-4H2,(H,10,11,12);3H,1-2,4H2,(H,5,6)
InChIKeyPPPPGVUSMSSIOX-UHFFFAOYSA-N
MW326.33 g/mol
LogP-1.76
Rot. Bonds6

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

N-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (PubChem CID 145126303) has the molecular formula C9H18N4O7S and a molecular weight of 326.33 g/mol. Its IUPAC name is N-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.

Molecular Properties

Compound NameN-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
PubChem CID145126303
Molecular FormulaC9H18N4O7S
Molecular Weight326.33 g/mol
Exact Mass326.09
IUPAC NameN-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESNCCONC=O.O=C1N2CCCC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H10N2O5S.C3H8N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;4-1-2-7-5-3-6/h5H,1-4H2,(H,10,11,12);3H,1-2,4H2,(H,5,6)
InChIKeyPPPPGVUSMSSIOX-UHFFFAOYSA-N
XLogP-1.76
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 5-1.76
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)-6-sulfooxy-2-(aminomethyl)-7-oxo-1,6-diaza-bicyclo [3.2.1]octane
CID 91669185
6-Sulfooxy-2-(amino methyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane
CID 118011118
[(2R,5R)-2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118011119
[(2S)-2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122525561
butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 123628631
[(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 126557514
N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 143835638
(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide
CID 144802707
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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The IUPAC name of N-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (CID 145126303) is N-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.
What is the SMILES notation for N-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The canonical SMILES for N-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is NCCONC=O.O=C1N2CCCC(C2)N1OS(=O)(=O)O.
What is the InChIKey of N-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The InChIKey is PPPPGVUSMSSIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O5S.C3H8N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;4-1-2-7-5-3-6/h5H,1-4H2,(H,10,11,12);3H,1-2,4H2,(H,5,6).
What are the key properties of N-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
N-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate has a molecular weight of 326.33 g/mol, XLogP of -1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is sourced from PubChem (CID 145126303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).