2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine

C17H32N6O8S — CID 145222761

IUPAC2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine
SMILESC1CCNC1.CC.N#CC(CNC=O)C(=O)NO.O=C1N2CCCC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H10N2O5S.C5H7N3O3.C4H9N.C2H6/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;6-1-4(2-7-3-9)5(10)8-11;1-2-4-5-3-1;1-2/h5H,1-4H2,(H,10,11,12);3-4,11H,2H2,(H,7,9)(H,8,10);5H,1-4H2;1-2H3
InChIKeyUYQIKNMVSRVOFH-UHFFFAOYSA-N
MW480.54 g/mol
LogP-0.61
Rot. Bonds6

About 2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine

2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine (PubChem CID 145222761) has the molecular formula C17H32N6O8S and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine.

Molecular Properties

Compound Name2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine
PubChem CID145222761
Molecular FormulaC17H32N6O8S
Molecular Weight480.54 g/mol
Exact Mass480.20
IUPAC Name2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine
SMILESC1CCNC1.CC.N#CC(CNC=O)C(=O)NO.O=C1N2CCCC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C6H10N2O5S.C5H7N3O3.C4H9N.C2H6/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;6-1-4(2-7-3-9)5(10)8-11;1-2-4-5-3-1;1-2/h5H,1-4H2,(H,10,11,12);3-4,11H,2H2,(H,7,9)(H,8,10);5H,1-4H2;1-2H3
InChIKeyUYQIKNMVSRVOFH-UHFFFAOYSA-N
XLogP-0.61
TPSA201.40 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine?
The IUPAC name of 2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine (CID 145222761) is 2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine.
What is the SMILES notation for 2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine?
The canonical SMILES for 2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine is C1CCNC1.CC.N#CC(CNC=O)C(=O)NO.O=C1N2CCCC(C2)N1OS(=O)(=O)O.
What is the InChIKey of 2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine?
The InChIKey is UYQIKNMVSRVOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O5S.C5H7N3O3.C4H9N.C2H6/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;6-1-4(2-7-3-9)5(10)8-11;1-2-4-5-3-1;1-2/h5H,1-4H2,(H,10,11,12);3-4,11H,2H2,(H,7,9)(H,8,10);5H,1-4H2;1-2H3.
What are the key properties of 2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine?
2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine has a molecular weight of 480.54 g/mol, XLogP of -0.61, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-formamido-N-hydroxypropanamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;pyrrolidine is sourced from PubChem (CID 145222761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).