[(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C10H14N4O6S — CID 140636946

IUPAC[(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCCc1nnc([C@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1
InChIInChI=1S/C10H14N4O6S/c1-2-8-11-12-9(19-8)7-4-3-6-5-13(7)10(15)14(6)20-21(16,17)18/h6-7H,2-5H2,1H3,(H,16,17,18)/t6-,7-/m1/s1
InChIKeyIHMMADHVXGVYEG-RNFRBKRXSA-N
MW318.31 g/mol
LogP0.31
Rot. Bonds4

About [(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 140636946) has the molecular formula C10H14N4O6S and a molecular weight of 318.31 g/mol. Its IUPAC name is [(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID140636946
Molecular FormulaC10H14N4O6S
Molecular Weight318.31 g/mol
Exact Mass318.06
IUPAC Name[(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCCc1nnc([C@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1
InChIInChI=1S/C10H14N4O6S/c1-2-8-11-12-9(19-8)7-4-3-6-5-13(7)10(15)14(6)20-21(16,17)18/h6-7H,2-5H2,1H3,(H,16,17,18)/t6-,7-/m1/s1
InChIKeyIHMMADHVXGVYEG-RNFRBKRXSA-N
XLogP0.31
TPSA126.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073891
[(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71761200
[(2S,5R)-2-[5-[2-(4-methylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158927534
[(2S,5R)-2-[5-[(azetidin-3-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71761394
[(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71760955
[(2S,5R)-2-[5-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123804080
[(2S,5R)-2-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118463444
(2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 161186645
[(5R)-2-(1-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073906
[(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073880
[(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
CID 160670392
tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate
CID 140665386

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 140636946) is [(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CCc1nnc([C@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1.
What is the InChIKey of [(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is IHMMADHVXGVYEG-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H14N4O6S/c1-2-8-11-12-9(19-8)7-4-3-6-5-13(7)10(15)14(6)20-21(16,17)18/h6-7H,2-5H2,1H3,(H,16,17,18)/t6-,7-/m1/s1.
What are the key properties of [(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 318.31 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 140636946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).