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

C12H19N5O7S — CID 123258633

IUPAC[(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNC(=O)[C@H]1CCCN1)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H19N5O7S/c18-10(8-2-1-5-13-8)14-15-11(19)9-4-3-7-6-16(9)12(20)17(7)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
InChIKeyFFQDXPFDLOHIKI-ZAZKALAHSA-N
MW377.38 g/mol
LogP-2.11
Rot. Bonds4

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

[(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 123258633) has the molecular formula C12H19N5O7S and a molecular weight of 377.38 g/mol. Its IUPAC name is [(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID123258633
Molecular FormulaC12H19N5O7S
Molecular Weight377.38 g/mol
Exact Mass377.10
IUPAC Name[(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNC(=O)[C@H]1CCCN1)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H19N5O7S/c18-10(8-2-1-5-13-8)14-15-11(19)9-4-3-7-6-16(9)12(20)17(7)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
InChIKeyFFQDXPFDLOHIKI-ZAZKALAHSA-N
XLogP-2.11
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 ≤ 5-2.11
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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Related Compounds

[(2S,5S)-7-oxo-2-[[[(2R)-piperazine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71548082
[(2R,5R)-7-oxo-2-[(pyrrolidine-1-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141465927
[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724591
[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123783512
[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate
CID 129117288
[2-[[(1-methylpyrrolidine-2-carbonyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221112
[(2S)-2-[(2,2-dimethylpropanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228549
[(2R,5S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86694032
[(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724634
[(2R,5S)-2-[[(1,1-dioxothiane-4-carbonyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724636
[(2S,5R)-2-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427031
[(2S)-7-oxo-2-[[[(4R)-4-pyrazol-1-ylpyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 129228097

Frequently Asked Questions

What is the IUPAC name of [(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 123258633) is [(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NNC(=O)[C@H]1CCCN1)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is FFQDXPFDLOHIKI-ZAZKALAHSA-N. The full InChI is InChI=1S/C12H19N5O7S/c18-10(8-2-1-5-13-8)14-15-11(19)9-4-3-7-6-16(9)12(20)17(7)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-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 377.38 g/mol, XLogP of -2.11, 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-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 123258633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).