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

C12H18F2N4O7S — CID 78427277

IUPAC[(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNC1(CONC(=O)[C@@H]2CC(F)(F)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CC1
InChIInChI=1S/C12H18F2N4O7S/c1-15-11(2-3-11)6-24-16-9(19)7-4-12(13,14)8-5-17(7)10(20)18(8)25-26(21,22)23/h7-8,15H,2-6H2,1H3,(H,16,19)(H,21,22,23)/t7-,8-/m0/s1
InChIKeyUYMTZVIFHVCNHV-YUMQZZPRSA-N
MW400.36 g/mol
LogP-0.97
Rot. Bonds7

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

[(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 78427277) has the molecular formula C12H18F2N4O7S and a molecular weight of 400.36 g/mol. Its IUPAC name is [(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID78427277
Molecular FormulaC12H18F2N4O7S
Molecular Weight400.36 g/mol
Exact Mass400.09
IUPAC Name[(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNC1(CONC(=O)[C@@H]2CC(F)(F)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CC1
InChIInChI=1S/C12H18F2N4O7S/c1-15-11(2-3-11)6-24-16-9(19)7-4-12(13,14)8-5-17(7)10(20)18(8)25-26(21,22)23/h7-8,15H,2-6H2,1H3,(H,16,19)(H,21,22,23)/t7-,8-/m0/s1
InChIKeyUYMTZVIFHVCNHV-YUMQZZPRSA-N
XLogP-0.97
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

[2-[(3-aminooxolan-3-yl)methoxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123683130
[(2S,5S)-2-[[2-amino-2-(3-methylimidazol-4-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78428054
[(2S,5S)-2-[[2-amino-2-(1-methylimidazol-2-yl)ethoxy]carbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427926
[2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123192557
[(2S,5R)-2-[(cyclopropanecarbonylamino)carbamoyl]-4,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90422419
[4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123747001
[(2S,5R)-2-(methylaminocarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90422717
[2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 123828699
[7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123493107
[(2S,5R)-2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 90422782
[2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123658928
[(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90423278

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 78427277) is [(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CNC1(CONC(=O)[C@@H]2CC(F)(F)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CC1.
What is the InChIKey of [(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is UYMTZVIFHVCNHV-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H18F2N4O7S/c1-15-11(2-3-11)6-24-16-9(19)7-4-12(13,14)8-5-17(7)10(20)18(8)25-26(21,22)23/h7-8,15H,2-6H2,1H3,(H,16,19)(H,21,22,23)/t7-,8-/m0/s1.
What are the key properties of [(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 400.36 g/mol, XLogP of -0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-4,4-difluoro-2-[[1-(methylamino)cyclopropyl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78427277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).