[(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H17F2N5O8S — CID 78426725

IUPAC[(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)C1CC(ONC(=O)[C@@H]2CC(F)(F)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CN1
InChIInChI=1S/C12H17F2N5O8S/c13-12(14)2-7(10(21)17-26-5-1-6(9(15)20)16-3-5)18-4-8(12)19(11(18)22)27-28(23,24)25/h5-8,16H,1-4H2,(H2,15,20)(H,17,21)(H,23,24,25)/t5?,6?,7-,8-/m0/s1
InChIKeySJZOEBVNPKMLFO-GHNGIAPOSA-N
MW429.36 g/mol
LogP-2.50
Rot. Bonds6

About [(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 78426725) has the molecular formula C12H17F2N5O8S and a molecular weight of 429.36 g/mol. Its IUPAC name is [(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID78426725
Molecular FormulaC12H17F2N5O8S
Molecular Weight429.36 g/mol
Exact Mass429.08
IUPAC Name[(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)C1CC(ONC(=O)[C@@H]2CC(F)(F)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CN1
InChIInChI=1S/C12H17F2N5O8S/c13-12(14)2-7(10(21)17-26-5-1-6(9(15)20)16-3-5)18-4-8(12)19(11(18)22)27-28(23,24)25/h5-8,16H,1-4H2,(H2,15,20)(H,17,21)(H,23,24,25)/t5?,6?,7-,8-/m0/s1
InChIKeySJZOEBVNPKMLFO-GHNGIAPOSA-N
XLogP-2.50
TPSA180.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 5-2.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 78426725) is [(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=O)C1CC(ONC(=O)[C@@H]2CC(F)(F)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CN1.
What is the InChIKey of [(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is SJZOEBVNPKMLFO-GHNGIAPOSA-N. The full InChI is InChI=1S/C12H17F2N5O8S/c13-12(14)2-7(10(21)17-26-5-1-6(9(15)20)16-3-5)18-4-8(12)19(11(18)22)27-28(23,24)25/h5-8,16H,1-4H2,(H2,15,20)(H,17,21)(H,23,24,25)/t5?,6?,7-,8-/m0/s1.
What are the key properties of [(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 429.36 g/mol, XLogP of -2.50, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78426725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).