[(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate

C12H15F2N3O6S — CID 172807597

IUPAC[(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESCC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(=O)NC1CC(F)(F)C1
InChIInChI=1S/C12H15F2N3O6S/c1-6-2-8-5-16(11(19)17(8)23-24(20,21)22)9(6)10(18)15-7-3-12(13,14)4-7/h2,7-9H,3-5H2,1H3,(H,15,18)(H,20,21,22)/t8-,9+/m1/s1
InChIKeyBLQGMTQWQGVTGQ-BDAKNGLRSA-N
MW367.33 g/mol
LogP0.07
Rot. Bonds4

About [(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate

[(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (PubChem CID 172807597) has the molecular formula C12H15F2N3O6S and a molecular weight of 367.33 g/mol. Its IUPAC name is [(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
PubChem CID172807597
Molecular FormulaC12H15F2N3O6S
Molecular Weight367.33 g/mol
Exact Mass367.06
IUPAC Name[(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESCC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(=O)NC1CC(F)(F)C1
InChIInChI=1S/C12H15F2N3O6S/c1-6-2-8-5-16(11(19)17(8)23-24(20,21)22)9(6)10(18)15-7-3-12(13,14)4-7/h2,7-9H,3-5H2,1H3,(H,15,18)(H,20,21,22)/t8-,9+/m1/s1
InChIKeyBLQGMTQWQGVTGQ-BDAKNGLRSA-N
XLogP0.07
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-2-(2-aminoethoxycarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 150842831
[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 150771071
ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 134352627
(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 155922452
2-[[(2S,5R)-2-(acetamidocarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
CID 134352563
ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 161090030
lithium 2-[[(2S,5R)-2-(cyclopropylmethoxycarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 175759453
2,4-dimethylpentan-3-yl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 138741250
ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 134352547
2-[[(5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoropropanoic acid
CID 134352554
pentan-3-yl (2S)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 134348109
(2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[(5-oxopyrrolidin-2-yl)methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134348022

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (CID 172807597) is [(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(=O)NC1CC(F)(F)C1.
What is the InChIKey of [(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The InChIKey is BLQGMTQWQGVTGQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H15F2N3O6S/c1-6-2-8-5-16(11(19)17(8)23-24(20,21)22)9(6)10(18)15-7-3-12(13,14)4-7/h2,7-9H,3-5H2,1H3,(H,15,18)(H,20,21,22)/t8-,9+/m1/s1.
What are the key properties of [(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
[(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate has a molecular weight of 367.33 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is sourced from PubChem (CID 172807597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).