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

C12H18FN3O7S — CID 58530046

IUPAC[(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(O[C@@H]1CCNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H18FN3O7S/c13-8-5-14-4-3-10(8)22-11(17)9-2-1-7-6-15(9)12(18)16(7)23-24(19,20)21/h7-10,14H,1-6H2,(H,19,20,21)/t7-,8-,9+,10-/m1/s1
InChIKeyLXEXAEIJAUOEKW-DOLQZWNJSA-N
MW367.36 g/mol
LogP-0.77
Rot. Bonds4

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

[(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 58530046) has the molecular formula C12H18FN3O7S and a molecular weight of 367.36 g/mol. Its IUPAC name is [(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name[(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID58530046
Molecular FormulaC12H18FN3O7S
Molecular Weight367.36 g/mol
Exact Mass367.08
IUPAC Name[(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(O[C@@H]1CCNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H18FN3O7S/c13-8-5-14-4-3-10(8)22-11(17)9-2-1-7-6-15(9)12(18)16(7)23-24(19,20)21/h7-10,14H,1-6H2,(H,19,20,21)/t7-,8-,9+,10-/m1/s1
InChIKeyLXEXAEIJAUOEKW-DOLQZWNJSA-N
XLogP-0.77
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-0.77
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

[(3S,4S)-4-fluoropyrrolidin-3-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 58530010
[(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 58530098
[(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-[N'-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519370
[(2S,5R)-7-oxo-2-(N'-piperidin-4-ylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175705767
[(2S,5R)-7-oxo-2-[N-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519371
[(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
[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
[(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122196755
[(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,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724591
[(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172825730

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of [(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 58530046) is [(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for [(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for [(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is O=C(O[C@@H]1CCNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is LXEXAEIJAUOEKW-DOLQZWNJSA-N. The full InChI is InChI=1S/C12H18FN3O7S/c13-8-5-14-4-3-10(8)22-11(17)9-2-1-7-6-15(9)12(18)16(7)23-24(19,20)21/h7-10,14H,1-6H2,(H,19,20,21)/t7-,8-,9+,10-/m1/s1.
What are the key properties of [(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
[(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 367.36 g/mol, XLogP of -0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-fluoropiperidin-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 58530046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).