ethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate

C11H14N4O5 — CID 86701411

IUPACethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@@H]2CC[C@@H]3CN2C(=O)N3O)n1
InChIInChI=1S/C11H14N4O5/c1-2-19-10(16)8-12-9(20-13-8)7-4-3-6-5-14(7)11(17)15(6)18/h6-7,18H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyUSZZUINUKJSSFP-RQJHMYQMSA-N
MW282.26 g/mol
LogP0.58
Rot. Bonds3

About ethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 86701411) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is ethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID86701411
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Nameethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc([C@@H]2CC[C@@H]3CN2C(=O)N3O)n1
InChIInChI=1S/C11H14N4O5/c1-2-19-10(16)8-12-9(20-13-8)7-4-3-6-5-14(7)11(17)15(6)18/h6-7,18H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyUSZZUINUKJSSFP-RQJHMYQMSA-N
XLogP0.58
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate (CID 86701411) is ethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc([C@@H]2CC[C@@H]3CN2C(=O)N3O)n1.
What is the InChIKey of ethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is USZZUINUKJSSFP-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-2-19-10(16)8-12-9(20-13-8)7-4-3-6-5-14(7)11(17)15(6)18/h6-7,18H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of ethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 86701411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).