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

C12H18N4O8S — CID 73387990

IUPAC[(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1CC[C@@H](CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)N1
InChIInChI=1S/C12H18N4O8S/c17-10-4-1-7(13-10)6-23-14-11(18)9-3-2-8-5-15(9)12(19)16(8)24-25(20,21)22/h7-9H,1-6H2,(H,13,17)(H,14,18)(H,20,21,22)/t7-,8+,9-/m0/s1
InChIKeySQRSZRIGFAKYLQ-YIZRAAEISA-N
MW378.36 g/mol
LogP-1.68
Rot. Bonds6

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

[(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 73387990) has the molecular formula C12H18N4O8S and a molecular weight of 378.36 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID73387990
Molecular FormulaC12H18N4O8S
Molecular Weight378.36 g/mol
Exact Mass378.08
IUPAC Name[(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1CC[C@@H](CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)N1
InChIInChI=1S/C12H18N4O8S/c17-10-4-1-7(13-10)6-23-14-11(18)9-3-2-8-5-15(9)12(19)16(8)24-25(20,21)22/h7-9H,1-6H2,(H,13,17)(H,14,18)(H,20,21,22)/t7-,8+,9-/m0/s1
InChIKeySQRSZRIGFAKYLQ-YIZRAAEISA-N
XLogP-1.68
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
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 [(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 73387990) is [(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1CC[C@@H](CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)N1.
What is the InChIKey of [(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is SQRSZRIGFAKYLQ-YIZRAAEISA-N. The full InChI is InChI=1S/C12H18N4O8S/c17-10-4-1-7(13-10)6-23-14-11(18)9-3-2-8-5-15(9)12(19)16(8)24-25(20,21)22/h7-9H,1-6H2,(H,13,17)(H,14,18)(H,20,21,22)/t7-,8+,9-/m0/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 378.36 g/mol, XLogP of -1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 73387990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).