[(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite

C8H12N2O5S — CID 135208822

IUPAC[(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
SMILESCC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)O
InChIInChI=1S/C8H12N2O5S/c1-5(11)7-3-2-6-4-9(7)8(12)10(6)15-16(13)14/h6-7H,2-4H2,1H3,(H,13,14)/t6-,7+/m1/s1
InChIKeyKUPCQQIGMUEEJB-RQJHMYQMSA-N
MW248.26 g/mol
LogP-0.09
Rot. Bonds3

About [(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite

[(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite (PubChem CID 135208822) has the molecular formula C8H12N2O5S and a molecular weight of 248.26 g/mol. Its IUPAC name is [(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite.

Molecular Properties

Compound Name[(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
PubChem CID135208822
Molecular FormulaC8H12N2O5S
Molecular Weight248.26 g/mol
Exact Mass248.05
IUPAC Name[(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
SMILESCC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)O
InChIInChI=1S/C8H12N2O5S/c1-5(11)7-3-2-6-4-9(7)8(12)10(6)15-16(13)14/h6-7H,2-4H2,1H3,(H,13,14)/t6-,7+/m1/s1
InChIKeyKUPCQQIGMUEEJB-RQJHMYQMSA-N
XLogP-0.09
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2S,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 164852251
[2-[[(2R,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 164852219
(2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 87319456
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 163202986
[(2S,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 134554834
[2-[acetyl(amino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934814
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 147350837
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
[2-[[(2R,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 164852196
[2-[[(2R,4R)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 164852137
[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426887
(2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158952152

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite?
The IUPAC name of [(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite (CID 135208822) is [(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite.
What is the SMILES notation for [(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite?
The canonical SMILES for [(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite is CC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)O.
What is the InChIKey of [(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite?
The InChIKey is KUPCQQIGMUEEJB-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H12N2O5S/c1-5(11)7-3-2-6-4-9(7)8(12)10(6)15-16(13)14/h6-7H,2-4H2,1H3,(H,13,14)/t6-,7+/m1/s1.
What are the key properties of [(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite?
[(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite has a molecular weight of 248.26 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-acetyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite is sourced from PubChem (CID 135208822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).