[(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate

C15H24N4O8S — CID 90423278

IUPAC[(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
SMILESCNC1CCCC1ONC(=O)[C@@H]1CC2(COC2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H24N4O8S/c1-16-9-3-2-4-11(9)26-17-13(20)10-5-15(7-25-8-15)12-6-18(10)14(21)19(12)27-28(22,23)24/h9-12,16H,2-8H2,1H3,(H,17,20)(H,22,23,24)/t9?,10-,11?,12-/m0/s1
InChIKeyZLDIIWAQROQVFM-ADPBJBESSA-N
MW420.44 g/mol
LogP-1.20
Rot. Bonds6

About [(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate

[(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate (PubChem CID 90423278) has the molecular formula C15H24N4O8S and a molecular weight of 420.44 g/mol. Its IUPAC name is [(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
PubChem CID90423278
Molecular FormulaC15H24N4O8S
Molecular Weight420.44 g/mol
Exact Mass420.13
IUPAC Name[(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
SMILESCNC1CCCC1ONC(=O)[C@@H]1CC2(COC2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H24N4O8S/c1-16-9-3-2-4-11(9)26-17-13(20)10-5-15(7-25-8-15)12-6-18(10)14(21)19(12)27-28(22,23)24/h9-12,16H,2-8H2,1H3,(H,17,20)(H,22,23,24)/t9?,10-,11?,12-/m0/s1
InChIKeyZLDIIWAQROQVFM-ADPBJBESSA-N
XLogP-1.20
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 5-1.20
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

[2-[[2-(methylamino)cyclopropyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 123828699
[4,4-dimethyl-2-[[2-(methylamino)cyclobutyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123747001
[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
[(2S,5R)-2-(methylaminocarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90422717
[(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
[(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)-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
[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-[(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 [(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?
The IUPAC name of [(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) is [(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate is CNC1CCCC1ONC(=O)[C@@H]1CC2(COC2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?
The InChIKey is ZLDIIWAQROQVFM-ADPBJBESSA-N. The full InChI is InChI=1S/C15H24N4O8S/c1-16-9-3-2-4-11(9)26-17-13(20)10-5-15(7-25-8-15)12-6-18(10)14(21)19(12)27-28(22,23)24/h9-12,16H,2-8H2,1H3,(H,17,20)(H,22,23,24)/t9?,10-,11?,12-/m0/s1.
What are the key properties of [(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate?
[(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate has a molecular weight of 420.44 g/mol, XLogP of -1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate is sourced from PubChem (CID 90423278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).