[(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

C10H15N5O6S — CID 118463444

IUPAC[(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
SMILESC[C@H](N)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1
InChIInChI=1S/C10H15N5O6S/c1-5(11)8-12-13-9(20-8)7-3-2-6-4-14(7)10(16)15(6)21-22(17,18)19/h5-7H,2-4,11H2,1H3,(H,17,18,19)/t5-,6+,7-/m0/s1
InChIKeyIIGJRSBRPZGZLI-XVMARJQXSA-N
MW333.33 g/mol
LogP-0.24
Rot. Bonds4

About [(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

[(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 (PubChem CID 118463444) has the molecular formula C10H15N5O6S and a molecular weight of 333.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118463444
Molecular FormulaC10H15N5O6S
Molecular Weight333.33 g/mol
Exact Mass333.07
IUPAC Name[(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
SMILESC[C@H](N)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1
InChIInChI=1S/C10H15N5O6S/c1-5(11)8-12-13-9(20-8)7-3-2-6-4-14(7)10(16)15(6)21-22(17,18)19/h5-7H,2-4,11H2,1H3,(H,17,18,19)/t5-,6+,7-/m0/s1
InChIKeyIIGJRSBRPZGZLI-XVMARJQXSA-N
XLogP-0.24
TPSA152.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](N)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1.
What is the InChIKey of [(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?
The InChIKey is IIGJRSBRPZGZLI-XVMARJQXSA-N. The full InChI is InChI=1S/C10H15N5O6S/c1-5(11)8-12-13-9(20-8)7-3-2-6-4-14(7)10(16)15(6)21-22(17,18)19/h5-7H,2-4,11H2,1H3,(H,17,18,19)/t5-,6+,7-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 333.33 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118463444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).