[(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid

C14H22F3N5O9S — CID 118237153

IUPAC[(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
SMILESN[C@H]1CN[C@H](CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N5O7S.C2HF3O2/c13-7-3-8(14-4-7)6-23-15-11(18)10-2-1-9-5-16(10)12(19)17(9)24-25(20,21)22;3-2(4,5)1(6)7/h7-10,14H,1-6,13H2,(H,15,18)(H,20,21,22);(H,6,7)/t7-,8+,9-,10+;/m1./s1
InChIKeyQABYDALCIILOBQ-LFVXCSCNSA-N
MW493.42 g/mol
LogP-1.64
Rot. Bonds6

About [(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid

[(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid (PubChem CID 118237153) has the molecular formula C14H22F3N5O9S and a molecular weight of 493.42 g/mol. Its IUPAC name is [(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
PubChem CID118237153
Molecular FormulaC14H22F3N5O9S
Molecular Weight493.42 g/mol
Exact Mass493.11
IUPAC Name[(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
SMILESN[C@H]1CN[C@H](CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N5O7S.C2HF3O2/c13-7-3-8(14-4-7)6-23-15-11(18)10-2-1-9-5-16(10)12(19)17(9)24-25(20,21)22;3-2(4,5)1(6)7/h7-10,14H,1-6,13H2,(H,15,18)(H,20,21,22);(H,6,7)/t7-,8+,9-,10+;/m1./s1
InChIKeyQABYDALCIILOBQ-LFVXCSCNSA-N
XLogP-1.64
TPSA200.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

[(2S,5R)-2-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
CID 73386741
[(2S,5R)-2-[2-(diaminomethylideneamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
CID 73386743
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
CID 73386747
[(2S,5R)-7-oxo-2-[[(2S,4R)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73387895
[(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426588
[(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
[(2S,5S)-4,4-difluoro-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427144
[(2S,5S)-4,4-difluoro-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427274
[(2S,5S)-4,4-difluoro-7-oxo-2-[2-(propan-2-ylamino)propoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427531
[(2S,5S)-2-[(2-aminocyclopentyl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427536
[(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427656
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid (CID 118237153) is [(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid is N[C@H]1CN[C@H](CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The InChIKey is QABYDALCIILOBQ-LFVXCSCNSA-N. The full InChI is InChI=1S/C12H21N5O7S.C2HF3O2/c13-7-3-8(14-4-7)6-23-15-11(18)10-2-1-9-5-16(10)12(19)17(9)24-25(20,21)22;3-2(4,5)1(6)7/h7-10,14H,1-6,13H2,(H,15,18)(H,20,21,22);(H,6,7)/t7-,8+,9-,10+;/m1./s1.
What are the key properties of [(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
[(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid has a molecular weight of 493.42 g/mol, XLogP of -1.64, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118237153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).