[4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H24N4O7S — CID 123747001

IUPAC[4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNC1CCC1ONC(=O)C1CC(C)(C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H24N4O7S/c1-14(2)6-9(12(19)16-24-10-5-4-8(10)15-3)17-7-11(14)18(13(17)20)25-26(21,22)23/h8-11,15H,4-7H2,1-3H3,(H,16,19)(H,21,22,23)
InChIKeyXTCULNYAOGJLMQ-UHFFFAOYSA-N
MW392.43 g/mol
LogP-0.58
Rot. Bonds6

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

[4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 123747001) has the molecular formula C14H24N4O7S and a molecular weight of 392.43 g/mol. Its IUPAC name is [4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID123747001
Molecular FormulaC14H24N4O7S
Molecular Weight392.43 g/mol
Exact Mass392.14
IUPAC Name[4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNC1CCC1ONC(=O)C1CC(C)(C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H24N4O7S/c1-14(2)6-9(12(19)16-24-10-5-4-8(10)15-3)17-7-11(14)18(13(17)20)25-26(21,22)23/h8-11,15H,4-7H2,1-3H3,(H,16,19)(H,21,22,23)
InChIKeyXTCULNYAOGJLMQ-UHFFFAOYSA-N
XLogP-0.58
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 5-0.58
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

[(2S,5R)-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86269334
[(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
[2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 123828699
[(2S,5R)-2-[(cyclopropanecarbonylamino)carbamoyl]-4,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90422419
[(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-(methylaminocarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90422717
[(2S,5R)-2-[[(2,2-dimethylcyclopropanecarbonyl)amino]carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90422285
[(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
[(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90423289
[7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123493107
[2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123192557

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 123747001) is [4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CNC1CCC1ONC(=O)C1CC(C)(C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XTCULNYAOGJLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O7S/c1-14(2)6-9(12(19)16-24-10-5-4-8(10)15-3)17-7-11(14)18(13(17)20)25-26(21,22)23/h8-11,15H,4-7H2,1-3H3,(H,16,19)(H,21,22,23).
What are the key properties of [4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 392.43 g/mol, XLogP of -0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 123747001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).