[(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

C11H16FN3O7S — CID 58530010

IUPAC[(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(O[C@H]1CNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H16FN3O7S/c12-7-3-13-4-9(7)21-10(16)8-2-1-6-5-14(8)11(17)15(6)22-23(18,19)20/h6-9,13H,1-5H2,(H,18,19,20)/t6-,7+,8+,9+/m1/s1
InChIKeyVRYKBCSBUNKFHW-XGEHTFHBSA-N
MW353.33 g/mol
LogP-1.16
Rot. Bonds4

About [(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

[(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 58530010) has the molecular formula C11H16FN3O7S and a molecular weight of 353.33 g/mol. Its IUPAC name is [(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name[(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID58530010
Molecular FormulaC11H16FN3O7S
Molecular Weight353.33 g/mol
Exact Mass353.07
IUPAC Name[(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(O[C@H]1CNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H16FN3O7S/c12-7-3-13-4-9(7)21-10(16)8-2-1-6-5-14(8)11(17)15(6)22-23(18,19)20/h6-9,13H,1-5H2,(H,18,19,20)/t6-,7+,8+,9+/m1/s1
InChIKeyVRYKBCSBUNKFHW-XGEHTFHBSA-N
XLogP-1.16
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 58530046
[(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 58530098
[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 74942934
[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724591
[2-(azetidin-3-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90220079
[(2S,5R)-7-oxo-2-(N'-piperidin-4-ylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175705767
[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123783512
[(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158463172
[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772
[(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122196755
[(2S,5R)-7-oxo-2-[N'-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519370
[(2S,5S)-7-oxo-2-[[[(2R)-piperazine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71548082

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of [(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 58530010) is [(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for [(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for [(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is O=C(O[C@H]1CNC[C@@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is VRYKBCSBUNKFHW-XGEHTFHBSA-N. The full InChI is InChI=1S/C11H16FN3O7S/c12-7-3-13-4-9(7)21-10(16)8-2-1-6-5-14(8)11(17)15(6)22-23(18,19)20/h6-9,13H,1-5H2,(H,18,19,20)/t6-,7+,8+,9+/m1/s1.
What are the key properties of [(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
[(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 353.33 g/mol, XLogP of -1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 58530010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).