[(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C15H23N3O7S — CID 135242993

IUPAC[(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC1CC2CCC(C2)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H23N3O7S/c19-14(16-24-12-6-9-1-2-10(5-9)7-12)13-4-3-11-8-17(13)15(20)18(11)25-26(21,22)23/h9-13H,1-8H2,(H,16,19)(H,21,22,23)/t9?,10?,11-,12?,13+/m1/s1
InChIKeyIEKSYZWIKSZAHF-KBNBOOKPSA-N
MW389.43 g/mol
LogP0.62
Rot. Bonds5

About [(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 135242993) has the molecular formula C15H23N3O7S and a molecular weight of 389.43 g/mol. Its IUPAC name is [(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID135242993
Molecular FormulaC15H23N3O7S
Molecular Weight389.43 g/mol
Exact Mass389.13
IUPAC Name[(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC1CC2CCC(C2)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H23N3O7S/c19-14(16-24-12-6-9-1-2-10(5-9)7-12)13-4-3-11-8-17(13)15(20)18(11)25-26(21,22)23/h9-13H,1-8H2,(H,16,19)(H,21,22,23)/t9?,10?,11-,12?,13+/m1/s1
InChIKeyIEKSYZWIKSZAHF-KBNBOOKPSA-N
XLogP0.62
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
[2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140619789
[(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
[(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)-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86269334
[2-[(1-ethanimidoylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78159491
[(2R,5R)-7-oxo-2-[(pyrrolidine-1-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141465927
[(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate
CID 158975551
[(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426187
[2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140696516

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 135242993) is [(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC1CC2CCC(C2)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is IEKSYZWIKSZAHF-KBNBOOKPSA-N. The full InChI is InChI=1S/C15H23N3O7S/c19-14(16-24-12-6-9-1-2-10(5-9)7-12)13-4-3-11-8-17(13)15(20)18(11)25-26(21,22)23/h9-13H,1-8H2,(H,16,19)(H,21,22,23)/t9?,10?,11-,12?,13+/m1/s1.
What are the key properties of [(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 389.43 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(3-bicyclo[3.2.1]octanyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 135242993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).