[2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

C14H22N4O7S — CID 123658928

IUPAC[2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
SMILESNC1CCCC1ONC(=O)C1CC2(CC2)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H22N4O7S/c15-8-2-1-3-10(8)24-16-12(19)9-6-14(4-5-14)11-7-17(9)13(20)18(11)25-26(21,22)23/h8-11H,1-7,15H2,(H,16,19)(H,21,22,23)
InChIKeyUCWURUOHGPUUGF-UHFFFAOYSA-N
MW390.42 g/mol
LogP-0.69
Rot. Bonds5

About [2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

[2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (PubChem CID 123658928) has the molecular formula C14H22N4O7S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
PubChem CID123658928
Molecular FormulaC14H22N4O7S
Molecular Weight390.42 g/mol
Exact Mass390.12
IUPAC Name[2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
SMILESNC1CCCC1ONC(=O)C1CC2(CC2)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H22N4O7S/c15-8-2-1-3-10(8)24-16-12(19)9-6-14(4-5-14)11-7-17(9)13(20)18(11)25-26(21,22)23/h8-11H,1-7,15H2,(H,16,19)(H,21,22,23)
InChIKeyUCWURUOHGPUUGF-UHFFFAOYSA-N
XLogP-0.69
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 5-0.69
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-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 90422782
[(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
[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
[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
[(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-(methylaminocarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90422717
[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724821
[(2S,5R)-2-[(cyclopropanecarbonylamino)carbamoyl]-4,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90422419
N'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide
CID 166696298
[(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

Frequently Asked Questions

What is the IUPAC name of [2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
The IUPAC name of [2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (CID 123658928) is [2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is NC1CCCC1ONC(=O)C1CC2(CC2)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
The InChIKey is UCWURUOHGPUUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O7S/c15-8-2-1-3-10(8)24-16-12(19)9-6-14(4-5-14)11-7-17(9)13(20)18(11)25-26(21,22)23/h8-11H,1-7,15H2,(H,16,19)(H,21,22,23).
What are the key properties of [2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
[2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate has a molecular weight of 390.42 g/mol, XLogP of -0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is sourced from PubChem (CID 123658928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).