[(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H19N5O8S — CID 90228681

IUPAC[(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCO/N=C1\CNCC1ONC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H19N5O8S/c1-23-14-8-4-13-5-10(8)24-15-11(18)9-3-2-7-6-16(9)12(19)17(7)25-26(20,21)22/h7,9-10,13H,2-6H2,1H3,(H,15,18)(H,20,21,22)/b14-8+/t7?,9-,10?/m0/s1
InChIKeyOPCKTZLMPPWHLP-XHCCUQBNSA-N
MW393.38 g/mol
LogP-1.99
Rot. Bonds6

About [(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90228681) has the molecular formula C12H19N5O8S and a molecular weight of 393.38 g/mol. Its IUPAC name is [(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90228681
Molecular FormulaC12H19N5O8S
Molecular Weight393.38 g/mol
Exact Mass393.10
IUPAC Name[(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCO/N=C1\CNCC1ONC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H19N5O8S/c1-23-14-8-4-13-5-10(8)24-15-11(18)9-3-2-7-6-16(9)12(19)17(7)25-26(20,21)22/h7,9-10,13H,2-6H2,1H3,(H,15,18)(H,20,21,22)/b14-8+/t7?,9-,10?/m0/s1
InChIKeyOPCKTZLMPPWHLP-XHCCUQBNSA-N
XLogP-1.99
TPSA159.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 [(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90228681) is [(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CO/N=C1\CNCC1ONC(=O)[C@@H]1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is OPCKTZLMPPWHLP-XHCCUQBNSA-N. The full InChI is InChI=1S/C12H19N5O8S/c1-23-14-8-4-13-5-10(8)24-15-11(18)9-3-2-7-6-16(9)12(19)17(7)25-26(20,21)22/h7,9-10,13H,2-6H2,1H3,(H,15,18)(H,20,21,22)/b14-8+/t7?,9-,10?/m0/s1.
What are the key properties of [(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 393.38 g/mol, XLogP of -1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(4E)-4-methoxyiminopyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90228681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).