[(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H16N5O7S+ — CID 90220966

IUPAC[(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)[C@@H]1CC[C@@H]2C[N+]1(OCc1cnc[nH]1)C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H15N5O7S/c12-10(17)9-2-1-8-4-16(9,22-5-7-3-13-6-14-7)11(18)15(8)23-24(19,20)21/h3,6,8-9H,1-2,4-5H2,(H3-,12,13,14,17,19,20,21)/p+1/t8-,9+,16?/m1/s1
InChIKeyUUOCFDAWXVXTNA-PVLJOVISSA-O
MW362.34 g/mol
LogP-1.16
Rot. Bonds6

About [(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90220966) has the molecular formula C11H16N5O7S+ and a molecular weight of 362.34 g/mol. Its IUPAC name is [(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90220966
Molecular FormulaC11H16N5O7S+
Molecular Weight362.34 g/mol
Exact Mass362.08
IUPAC Name[(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)[C@@H]1CC[C@@H]2C[N+]1(OCc1cnc[nH]1)C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H15N5O7S/c12-10(17)9-2-1-8-4-16(9,22-5-7-3-13-6-14-7)11(18)15(8)23-24(19,20)21/h3,6,8-9H,1-2,4-5H2,(H3-,12,13,14,17,19,20,21)/p+1/t8-,9+,16?/m1/s1
InChIKeyUUOCFDAWXVXTNA-PVLJOVISSA-O
XLogP-1.16
TPSA164.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

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Related Compounds

[(2S,5R)-2-[[2-amino-2-(3-methylimidazol-4-yl)ethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86269741
(2S,5R)-6-hydroxy-N-[(1-methyl-1H-imidazol-5-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 86693978
tert-butyl 4-{[({[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-2-yl]carbonyl}amino)oxy]methyl}-1H-imidazole-1-carboxylate
CID 86693989
[(2S,5R)-2-(1H-imidazol-2-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89764647
sodium [(2S,5R)-2-(1H-imidazol-5-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 89764853
[(2S,5R)-2-(1H-imidazol-5-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89764854
[(2S,5R)-2-[1-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89764994
[(2S,5R)-2-[2-(1H-imidazol-5-yl)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89765070
[(2S,5R)-2-[(3-methylimidazol-4-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89765359
[(2S,5R)-2-[(2-methyl-1H-imidazol-5-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89765852
[(2S,5R)-2-[(1-methylimidazol-4-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89766124
[(2S)-2-[(2-methyl-1H-imidazol-5-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89870254

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90220966) is [(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=O)[C@@H]1CC[C@@H]2C[N+]1(OCc1cnc[nH]1)C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is UUOCFDAWXVXTNA-PVLJOVISSA-O. The full InChI is InChI=1S/C11H15N5O7S/c12-10(17)9-2-1-8-4-16(9,22-5-7-3-13-6-14-7)11(18)15(8)23-24(19,20)21/h3,6,8-9H,1-2,4-5H2,(H3-,12,13,14,17,19,20,21)/p+1/t8-,9+,16?/m1/s1.
What are the key properties of [(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 362.34 g/mol, XLogP of -1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-carbamoyl-1-(1H-imidazol-5-ylmethoxy)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90220966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).