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

C11H17N5O7S — CID 71724591

IUPAC[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)C1CNC1
InChIInChI=1S/C11H17N5O7S/c17-9(6-3-12-4-6)13-14-10(18)8-2-1-7-5-15(8)11(19)16(7)23-24(20,21)22/h6-8,12H,1-5H2,(H,13,17)(H,14,18)(H,20,21,22)/t7-,8+/m0/s1
InChIKeyXYTWGTZSUPIYFZ-JGVFFNPUSA-N
MW363.35 g/mol
LogP-2.64
Rot. Bonds4

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

[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 71724591) has the molecular formula C11H17N5O7S and a molecular weight of 363.35 g/mol. Its IUPAC name is [(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID71724591
Molecular FormulaC11H17N5O7S
Molecular Weight363.35 g/mol
Exact Mass363.08
IUPAC Name[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)C1CNC1
InChIInChI=1S/C11H17N5O7S/c17-9(6-3-12-4-6)13-14-10(18)8-2-1-7-5-15(8)11(19)16(7)23-24(20,21)22/h6-8,12H,1-5H2,(H,13,17)(H,14,18)(H,20,21,22)/t7-,8+/m0/s1
InChIKeyXYTWGTZSUPIYFZ-JGVFFNPUSA-N
XLogP-2.64
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 5-2.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 71724591) is [(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)C1CNC1.
What is the InChIKey of [(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XYTWGTZSUPIYFZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H17N5O7S/c17-9(6-3-12-4-6)13-14-10(18)8-2-1-7-5-15(8)11(19)16(7)23-24(20,21)22/h6-8,12H,1-5H2,(H,13,17)(H,14,18)(H,20,21,22)/t7-,8+/m0/s1.
What are the key properties of [(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 363.35 g/mol, XLogP of -2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 71724591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).