[(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H19FN4O7S — CID 140903980

IUPAC[(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC[C@H]1C[C@H](F)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H19FN4O7S/c13-7-3-8(14-4-7)6-23-15-11(18)10-2-1-9-5-16(10)12(19)17(9)24-25(20,21)22/h7-10,14H,1-6H2,(H,15,18)(H,20,21,22)/t7-,8+,9+,10-/m0/s1
InChIKeyANDUJDLCZKAXSE-JLIMGVALSA-N
MW382.37 g/mol
LogP-1.26
Rot. Bonds6

About [(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 140903980) has the molecular formula C12H19FN4O7S and a molecular weight of 382.37 g/mol. Its IUPAC name is [(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID140903980
Molecular FormulaC12H19FN4O7S
Molecular Weight382.37 g/mol
Exact Mass382.10
IUPAC Name[(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC[C@H]1C[C@H](F)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H19FN4O7S/c13-7-3-8(14-4-7)6-23-15-11(18)10-2-1-9-5-16(10)12(19)17(9)24-25(20,21)22/h7-10,14H,1-6H2,(H,15,18)(H,20,21,22)/t7-,8+,9+,10-/m0/s1
InChIKeyANDUJDLCZKAXSE-JLIMGVALSA-N
XLogP-1.26
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 5-1.26
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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Related Compounds

Nacubactam
CID 73386748
[(2S,5R)-7-oxo-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44183769
sulfuric acid mono-[(2S,5R)-7-oxo-2-((S)-pyrrolidin-3-ylcarbamoyl)-1,6-diaza-bicyclo[3.2.1]oct-6-yl]ester
CID 44184096
[(2S,5R)-2-[(3R)-3-aminopyrrolidine-1-carbonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44182450
[(2S,5R)-2-[[(3R,4R)-4-aminopyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184262
[(2S,5R)-2-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184416
[(2S,5R)-2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184417
[(2S,5R)-2-[[(3R,4S)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184418
[(2S,5R)-7-oxo-2-(pyrrolidin-2-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184565
[(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 58530010
[(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 58530072
[(3S,4R)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 58530078

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 140903980) is [(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC[C@H]1C[C@H](F)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ANDUJDLCZKAXSE-JLIMGVALSA-N. The full InChI is InChI=1S/C12H19FN4O7S/c13-7-3-8(14-4-7)6-23-15-11(18)10-2-1-9-5-16(10)12(19)17(9)24-25(20,21)22/h7-10,14H,1-6H2,(H,15,18)(H,20,21,22)/t7-,8+,9+,10-/m0/s1.
What are the key properties of [(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 382.37 g/mol, XLogP of -1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 140903980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).