[2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C15H26N4O7S — CID 140619789

IUPAC[2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(C)C1CCC(ONC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O)CC1
InChIInChI=1S/C15H26N4O7S/c1-17(2)10-3-6-12(7-4-10)25-16-14(20)13-8-5-11-9-18(13)15(21)19(11)26-27(22,23)24/h10-13H,3-9H2,1-2H3,(H,16,20)(H,22,23,24)
InChIKeyQRFXJPRXBVYIAW-UHFFFAOYSA-N
MW406.46 g/mol
LogP-0.09
Rot. Bonds6

About [2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 140619789) has the molecular formula C15H26N4O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID140619789
Molecular FormulaC15H26N4O7S
Molecular Weight406.46 g/mol
Exact Mass406.15
IUPAC Name[2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(C)C1CCC(ONC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O)CC1
InChIInChI=1S/C15H26N4O7S/c1-17(2)10-3-6-12(7-4-10)25-16-14(20)13-8-5-11-9-18(13)15(21)19(11)26-27(22,23)24/h10-13H,3-9H2,1-2H3,(H,16,20)(H,22,23,24)
InChIKeyQRFXJPRXBVYIAW-UHFFFAOYSA-N
XLogP-0.09
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
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'}

Analyze [2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

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Related Compounds

Nacubactam
CID 73386748
Relebactam Impurity 97
CID 44184260
Nacubactam monohydrate
CID 77843967
[(2S,5R)-2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89765175
[(2S)-2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89870335
[(2S,5R)-2-carbamoyl-1-(4-fluoropiperidin-3-yl)oxy-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221308
[(2S,5S)-4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90422657
[4,4-Difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123248499
[2-[(4-Fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140619837
[(2S,5R)-2-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73386742
[(2S,5R)-2-[methoxy(piperidin-2-ylmethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73386752
[(2S,5R)-7-oxo-2-[[(2S)-piperidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73386961

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 140619789) is [2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CN(C)C1CCC(ONC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O)CC1.
What is the InChIKey of [2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is QRFXJPRXBVYIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O7S/c1-17(2)10-3-6-12(7-4-10)25-16-14(20)13-8-5-11-9-18(13)15(21)19(11)26-27(22,23)24/h10-13H,3-9H2,1-2H3,(H,16,20)(H,22,23,24).
What are the key properties of [2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 406.46 g/mol, XLogP of -0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)cyclohexyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 140619789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).