(2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C14H22N4O4S — CID 155068282

IUPAC(2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESO=C(NOC1CN2CCC1CC2)[C@@H]1CC[C@@H]2CN1C(=O)N2OS
InChIInChI=1S/C14H22N4O4S/c19-13(15-21-12-8-16-5-3-9(12)4-6-16)11-2-1-10-7-17(11)14(20)18(10)22-23/h9-12,23H,1-8H2,(H,15,19)/t10-,11+,12?/m1/s1
InChIKeyWPUFHARQIJKLRY-UBNQGINQSA-N
MW342.42 g/mol
LogP0.17
Rot. Bonds4

About (2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 155068282) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is (2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID155068282
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name(2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESO=C(NOC1CN2CCC1CC2)[C@@H]1CC[C@@H]2CN1C(=O)N2OS
InChIInChI=1S/C14H22N4O4S/c19-13(15-21-12-8-16-5-3-9(12)4-6-16)11-2-1-10-7-17(11)14(20)18(10)22-23/h9-12,23H,1-8H2,(H,15,19)/t10-,11+,12?/m1/s1
InChIKeyWPUFHARQIJKLRY-UBNQGINQSA-N
XLogP0.17
TPSA74.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide with MolForge

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Related Compounds

(2S,5R)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 87319456
[(2S,5R)-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86269334
[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724821
[2-(azetidin-3-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220079
[(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 135242993
(2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158952152
[2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140619789
[(2R,5S)-2-[(1-carbamimidoylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724786
tert-butyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate
CID 86693936
[(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140618621
[(2S,5R)-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(pyrazolidin-4-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158383100
[(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228681

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 155068282) is (2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is O=C(NOC1CN2CCC1CC2)[C@@H]1CC[C@@H]2CN1C(=O)N2OS.
What is the InChIKey of (2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is WPUFHARQIJKLRY-UBNQGINQSA-N. The full InChI is InChI=1S/C14H22N4O4S/c19-13(15-21-12-8-16-5-3-9(12)4-6-16)11-2-1-10-7-17(11)14(20)18(10)22-23/h9-12,23H,1-8H2,(H,15,19)/t10-,11+,12?/m1/s1.
What are the key properties of (2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-7-oxo-6-sulfanyloxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 155068282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).