[(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H17FN4O6S — CID 58530072

IUPAC[(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(N[C@H]1CNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H17FN4O6S/c12-7-3-13-4-8(7)14-10(17)9-2-1-6-5-15(9)11(18)16(6)22-23(19,20)21/h6-9,13H,1-5H2,(H,14,17)(H,19,20,21)/t6-,7-,8+,9+/m1/s1
InChIKeyCEAGXQKBRTYLPI-HXFLIBJXSA-N
MW352.34 g/mol
LogP-1.58
Rot. Bonds4

About [(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 58530072) has the molecular formula C11H17FN4O6S and a molecular weight of 352.34 g/mol. Its IUPAC name is [(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID58530072
Molecular FormulaC11H17FN4O6S
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name[(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(N[C@H]1CNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H17FN4O6S/c12-7-3-13-4-8(7)14-10(17)9-2-1-6-5-15(9)11(18)16(6)22-23(19,20)21/h6-9,13H,1-5H2,(H,14,17)(H,19,20,21)/t6-,7-,8+,9+/m1/s1
InChIKeyCEAGXQKBRTYLPI-HXFLIBJXSA-N
XLogP-1.58
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(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) is [(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(N[C@H]1CNC[C@H]1F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is CEAGXQKBRTYLPI-HXFLIBJXSA-N. The full InChI is InChI=1S/C11H17FN4O6S/c12-7-3-13-4-8(7)14-10(17)9-2-1-6-5-15(9)11(18)16(6)22-23(19,20)21/h6-9,13H,1-5H2,(H,14,17)(H,19,20,21)/t6-,7-,8+,9+/m1/s1.
What are the key properties of [(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 352.34 g/mol, XLogP of -1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 58530072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).