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

C12H19F2N5O7S — CID 78427792

IUPAC[(2S,5S)-2-[(3-aminopyrrolidin-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC1(CONC(=O)[C@@H]2CC(F)(F)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CCNC1
InChIInChI=1S/C12H19F2N5O7S/c13-12(14)3-7(9(20)17-25-6-11(15)1-2-16-5-11)18-4-8(12)19(10(18)21)26-27(22,23)24/h7-8,16H,1-6,15H2,(H,17,20)(H,22,23,24)/t7-,8-,11?/m0/s1
InChIKeyHUSVIKIWXCUEGZ-KHSUWTBESA-N
MW415.38 g/mol
LogP-2.03
Rot. Bonds6

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

[(2S,5S)-2-[(3-aminopyrrolidin-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 78427792) has the molecular formula C12H19F2N5O7S and a molecular weight of 415.38 g/mol. Its IUPAC name is [(2S,5S)-2-[(3-aminopyrrolidin-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5S)-2-[(3-aminopyrrolidin-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID78427792
Molecular FormulaC12H19F2N5O7S
Molecular Weight415.38 g/mol
Exact Mass415.10
IUPAC Name[(2S,5S)-2-[(3-aminopyrrolidin-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC1(CONC(=O)[C@@H]2CC(F)(F)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CCNC1
InChIInChI=1S/C12H19F2N5O7S/c13-12(14)3-7(9(20)17-25-6-11(15)1-2-16-5-11)18-4-8(12)19(10(18)21)26-27(22,23)24/h7-8,16H,1-6,15H2,(H,17,20)(H,22,23,24)/t7-,8-,11?/m0/s1
InChIKeyHUSVIKIWXCUEGZ-KHSUWTBESA-N
XLogP-2.03
TPSA163.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 5-2.03
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-[(3-aminopyrrolidin-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5S)-2-[(3-aminopyrrolidin-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 78427792) is [(2S,5S)-2-[(3-aminopyrrolidin-3-yl)methoxycarbamoyl]-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-[(3-aminopyrrolidin-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5S)-2-[(3-aminopyrrolidin-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC1(CONC(=O)[C@@H]2CC(F)(F)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CCNC1.
What is the InChIKey of [(2S,5S)-2-[(3-aminopyrrolidin-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is HUSVIKIWXCUEGZ-KHSUWTBESA-N. The full InChI is InChI=1S/C12H19F2N5O7S/c13-12(14)3-7(9(20)17-25-6-11(15)1-2-16-5-11)18-4-8(12)19(10(18)21)26-27(22,23)24/h7-8,16H,1-6,15H2,(H,17,20)(H,22,23,24)/t7-,8-,11?/m0/s1.
What are the key properties of [(2S,5S)-2-[(3-aminopyrrolidin-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5S)-2-[(3-aminopyrrolidin-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 415.38 g/mol, XLogP of -2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-[(3-aminopyrrolidin-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78427792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).