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

C12H19N5O7S — CID 123783512

IUPAC[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNC(=O)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCNC1
InChIInChI=1S/C12H19N5O7S/c18-10(7-3-4-13-5-7)14-15-11(19)9-2-1-8-6-16(9)12(20)17(8)24-25(21,22)23/h7-9,13H,1-6H2,(H,14,18)(H,15,19)(H,21,22,23)/t7?,8-,9?/m1/s1
InChIKeyNAURQUDBIPQVFZ-QJAFJHJLSA-N
MW377.38 g/mol
LogP-2.25
Rot. Bonds4

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

[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 123783512) has the molecular formula C12H19N5O7S and a molecular weight of 377.38 g/mol. Its IUPAC name is [(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID123783512
Molecular FormulaC12H19N5O7S
Molecular Weight377.38 g/mol
Exact Mass377.10
IUPAC Name[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNC(=O)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCNC1
InChIInChI=1S/C12H19N5O7S/c18-10(7-3-4-13-5-7)14-15-11(19)9-2-1-8-6-16(9)12(20)17(8)24-25(21,22)23/h7-9,13H,1-6H2,(H,14,18)(H,15,19)(H,21,22,23)/t7?,8-,9?/m1/s1
InChIKeyNAURQUDBIPQVFZ-QJAFJHJLSA-N
XLogP-2.25
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 5-2.25
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 [(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 123783512) is [(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NNC(=O)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCNC1.
What is the InChIKey of [(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is NAURQUDBIPQVFZ-QJAFJHJLSA-N. The full InChI is InChI=1S/C12H19N5O7S/c18-10(7-3-4-13-5-7)14-15-11(19)9-2-1-8-6-16(9)12(20)17(8)24-25(21,22)23/h7-9,13H,1-6H2,(H,14,18)(H,15,19)(H,21,22,23)/t7?,8-,9?/m1/s1.
What are the key properties of [(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 377.38 g/mol, XLogP of -2.25, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 123783512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).