[2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate

C13H20N4O8S — CID 123828699

IUPAC[2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
SMILESCNC1CC1ONC(=O)C1CC2(COC2)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H20N4O8S/c1-14-7-2-9(7)24-15-11(18)8-3-13(5-23-6-13)10-4-16(8)12(19)17(10)25-26(20,21)22/h7-10,14H,2-6H2,1H3,(H,15,18)(H,20,21,22)
InChIKeyKBMVVJKPCIUPFJ-UHFFFAOYSA-N
MW392.39 g/mol
LogP-1.98
Rot. Bonds6

About [2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate

[2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate (PubChem CID 123828699) has the molecular formula C13H20N4O8S and a molecular weight of 392.39 g/mol. Its IUPAC name is [2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
PubChem CID123828699
Molecular FormulaC13H20N4O8S
Molecular Weight392.39 g/mol
Exact Mass392.10
IUPAC Name[2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
SMILESCNC1CC1ONC(=O)C1CC2(COC2)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H20N4O8S/c1-14-7-2-9(7)24-15-11(18)8-3-13(5-23-6-13)10-4-16(8)12(19)17(10)25-26(20,21)22/h7-10,14H,2-6H2,1H3,(H,15,18)(H,20,21,22)
InChIKeyKBMVVJKPCIUPFJ-UHFFFAOYSA-N
XLogP-1.98
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90423278
[(2S,5R)-2-(methylaminocarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90422717
[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-[[(2,2-dimethylcyclopropanecarbonyl)amino]carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90422285
[(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
[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-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 90422782
[2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123192557
[(2S,5R)-2-[(2-amino-2-pyridin-2-ylethoxy)carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 78426158
[(2S,5R)-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86269334
[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-[(cyclopropanecarbonylamino)carbamoyl]-4,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90422419

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?
The IUPAC name of [2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate (CID 123828699) is [2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate is CNC1CC1ONC(=O)C1CC2(COC2)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?
The InChIKey is KBMVVJKPCIUPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O8S/c1-14-7-2-9(7)24-15-11(18)8-3-13(5-23-6-13)10-4-16(8)12(19)17(10)25-26(20,21)22/h7-10,14H,2-6H2,1H3,(H,15,18)(H,20,21,22).
What are the key properties of [2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?
[2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate has a molecular weight of 392.39 g/mol, XLogP of -1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate is sourced from PubChem (CID 123828699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).