[(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

C12H18N6O6S — CID 71761394

IUPAC[(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
SMILESO=C1N2C[C@@H](CC[C@H]2c2nnc(CNC3CNC3)o2)N1OS(=O)(=O)O
InChIInChI=1S/C12H18N6O6S/c19-12-17-6-8(18(12)24-25(20,21)22)1-2-9(17)11-16-15-10(23-11)5-14-7-3-13-4-7/h7-9,13-14H,1-6H2,(H,20,21,22)/t8-,9+/m1/s1
InChIKeyJOSBPKOFACMMAQ-BDAKNGLRSA-N
MW374.38 g/mol
LogP-1.19
Rot. Bonds6

About [(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

[(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 (PubChem CID 71761394) has the molecular formula C12H18N6O6S and a molecular weight of 374.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71761394
Molecular FormulaC12H18N6O6S
Molecular Weight374.38 g/mol
Exact Mass374.10
IUPAC Name[(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
SMILESO=C1N2C[C@@H](CC[C@H]2c2nnc(CNC3CNC3)o2)N1OS(=O)(=O)O
InChIInChI=1S/C12H18N6O6S/c19-12-17-6-8(18(12)24-25(20,21)22)1-2-9(17)11-16-15-10(23-11)5-14-7-3-13-4-7/h7-9,13-14H,1-6H2,(H,20,21,22)/t8-,9+/m1/s1
InChIKeyJOSBPKOFACMMAQ-BDAKNGLRSA-N
XLogP-1.19
TPSA150.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C1N2C[C@@H](CC[C@H]2c2nnc(CNC3CNC3)o2)N1OS(=O)(=O)O.
What is the InChIKey of [(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?
The InChIKey is JOSBPKOFACMMAQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H18N6O6S/c19-12-17-6-8(18(12)24-25(20,21)22)1-2-9(17)11-16-15-10(23-11)5-14-7-3-13-4-7/h7-9,13-14H,1-6H2,(H,20,21,22)/t8-,9+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 374.38 g/mol, XLogP of -1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71761394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).